Atomic potential field distribution method, device, electronic device and readable storage medium

Abstract

The present application provides an atomic potential field allocation method, device, electronic device and readable storage medium, which belongs to the field of optical simulation technology and is applied to electron microscopes. The atomic potential field allocation method includes: obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determining each pre-allocated potential field layer corresponding to the atomic height of the target atom; calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the height position of the target atom; determining the atomic potential field ratio allocated to each pre-allocated potential field layer according to the potential field weight corresponding to each pre-allocated potential field layer and the total atomic potential field, wherein the atomic potential field ratio is used to characterize the potential field distribution of the total atomic potential field in each pre-allocated potential field layer. The present application solves the technical problem of low accuracy of image simulation in electron microscopes in the prior art.

Description

Technical Field

[0001] The present application relates to the field of optical simulation technology, and in particular to an atomic potential field distribution method, device, electronic device and readable storage medium. Background Art

[0002] The electron microscope is a comprehensive analytical test instrument with ultra-high spatial resolution and multiple in-situ analysis functions, and is usually used to analyze the microstructure of materials. At present, when using an electron microscope to simulate the electron image of a crystal, a multi-layer potential field distribution scheme is usually used to simulate the outgoing wave of the sample. However, when simulating the outgoing wave of the sample, all atoms in the same layer are projected onto an ideal thin surface, which affects the accuracy of the outgoing wave to a certain extent, and thus the accuracy of the image simulation in the electron microscope cannot be guaranteed. Summary of the invention

[0003] The main purpose of the present application is to provide an atomic potential field distribution method, device, electronic device and readable storage medium, aiming to solve the technical problem of low accuracy of image simulation in electron microscopes in the prior art.

[0004] To achieve the above object, the present application provides an atomic potential field distribution method, which is applied to an electron microscope. The atomic potential field distribution method includes:

[0005] Acquiring the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom;

[0006] Calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom;

[0007] According to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers is determined, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers.

[0008] To achieve the above object, the present application also provides an atomic potential field distribution device, which is applied to an electron microscope, and the atomic potential field distribution device comprises:

[0009] An acquisition module, used for acquiring the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom;

[0010] A calculation module, used for calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom;

[0011] An allocation module is used to determine the proportion of atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers.

[0012] The present application also provides an electronic device, which includes: a memory, a processor, and a program of the atomic potential field allocation method stored in the memory and executable on the processor. When the program of the atomic potential field allocation method is executed by the processor, the steps of the atomic potential field allocation method as described above can be implemented.

[0013] The present application also provides a computer-readable storage medium, on which is stored a program for implementing the atomic potential field allocation method. When the program of the atomic potential field allocation method is executed by a processor, the steps of the atomic potential field allocation method as described above are implemented.

[0014] The present application also provides a computer program product, including a computer program, which implements the steps of the atomic potential field allocation method as described above when executed by a processor.

[0015] The present application provides an atomic potential field distribution method, device, electronic device and readable storage medium. After obtaining the pre-distributed potential field layers corresponding to the target atoms contained in the crystal to be simulated in the electron microscope, the present application first determines the total atomic potential field corresponding to the target atoms according to the coordinate information corresponding to the atomic mass and atomic height of the target atoms in the reciprocal space, and then determines the proportion of atomic potential fields that need to be distributed to each pre-distributed potential field layer by calculating the potential field weights corresponding to the target atoms in each pre-distributed potential field layer to complete the distribution of the atomic potential field, so that the atomic potential field of each atom can be proportionally distributed to the crystal division layer that can be affected according to the difference in atomic height, thereby overcoming the technical defect in the prior art that all atoms in the same layer are projected onto an ideal thin surface, which affects the accuracy of the outgoing wave, thereby improving the accuracy of image simulation in the electron microscope. BRIEF DESCRIPTION OF THE DRAWINGS

[0016] The accompanying drawings, which are incorporated in and constitute a part of this specification, illustrate embodiments consistent with the present application and, together with the description, serve to explain the principles of the present application.

[0017] In order to more clearly illustrate the embodiments of the present application or the technical solutions in the prior art, the drawings required for use in the embodiments or the description of the prior art will be briefly introduced below. Obviously, for ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative labor.

[0018] Figure 1 The atomic potential field distribution diagram before improvement provided in Example 1 of the atomic potential field distribution method of the present application;

[0019] Figure 2 A schematic diagram of a flow chart provided for the first embodiment of the atomic potential field allocation method of the present application;

[0020] Figure 3 The improved atomic potential field distribution diagram provided in Example 1 of the atomic potential field distribution method of the present application;

[0021] Figure 4 A diagram showing the relationship between amplitude and phase before and after improvement provided in Example 1 of the atomic potential field distribution method of the present application;

[0022] Figure 5 A schematic diagram of a flow chart provided for Embodiment 2 of the atomic potential field allocation method of the present application;

[0023] Figure 6 An improved atomic potential field distribution diagram provided in Example 2 of the atomic potential field distribution method of the present application;

[0024] Figure 7 A schematic diagram of the structure of the third embodiment of the atomic potential field distribution device of the present application;

[0025] Figure 8 Schematic diagram of the device structure of the hardware operating environment involved in the atomic potential field allocation method in the embodiment of the present application.

[0026] The purpose, features and advantages of this application will be further described in conjunction with the embodiments and with reference to the accompanying drawings. DETAILED DESCRIPTION

[0027] In order to make the above-mentioned purposes, features and advantages of the present application more obvious and understandable, the technical solutions in the embodiments of the present application will be clearly and completely described below in conjunction with the drawings in the embodiments of the present application. Obviously, the described embodiments are only part of the embodiments of the present application, not all of the embodiments. Based on the embodiments in the present application, all other embodiments obtained by ordinary technicians in this field without creative work belong to the scope of protection of this application.

[0028] Embodiment 1

[0029] The electron microscope is a comprehensive analytical test instrument with ultra-high spatial resolution and multiple in-situ analysis functions, and is usually used to analyze the microstructure of materials. At present, when using an electron microscope to simulate the electron image of a crystal, a multi-layer potential field distribution scheme is usually used to simulate the outgoing wave of the sample. However, when simulating the outgoing wave of the sample, all atoms in the same layer are projected onto an ideal thin surface, which affects the accuracy of the outgoing wave to a certain extent, and thus the accuracy of the image simulation in the electron microscope cannot be guaranteed.

[0030] like Figure 1 As mentioned above, the traditional multi-layer potential field allocation scheme is to project all atoms in the same layer onto an ideal thin surface, which results in the loss of the atomic height of the atoms and cannot reflect the difference between the atomic heights of the atoms in the same layer. In addition, the traditional multi-layer potential field allocation scheme is to project all the atomic potential fields of the atoms onto the layer where the atoms are located, while ignoring the diffusivity of the atomic potential field, that is, the atoms in each layer will affect other layers.

[0031] The present application provides an atomic potential field distribution method. In the first embodiment of the atomic potential field distribution method of the present application, the method is applied to an electron microscope. Figure 2 , the atomic potential field allocation method comprises:

[0032] Step S10, obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom;

[0033] It should be noted that when an electron microscope is used to simulate the electron image of the crystal to be simulated, the crystal can be divided into multiple layers. The crystal to be simulated refers to a crystal with a spatial network structure formed by a plurality of target atoms bonded by strong covalent bonds. One target atom corresponds to a plurality of pre-allocated potential field layers. In an embodiment of the present application, one target atom corresponds to at least three pre-allocated potential field layers. The pre-allocated potential field layer refers to a crystal division layer to which the atomic potential field of the target atom needs to be allocated. The pre-allocated potential field layer includes the layer where the atom is located and the adjacent layer affected by the atom. The layer where the atom is located can be a boundary crystal division layer or a non-boundary crystal division layer. The adjacent layer affected by the atom can include a crystal division layer and a non-crystal division layer.

[0034] Step S20, calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom;

[0035] It should be noted that the reciprocal space coordinate information refers to the spatial coordinate corresponding to the atomic height of the target atom in the reciprocal space, and the total atomic potential field refers to the total atomic potential field that can be generated by the target atom under the current atomic height and atomic mass. When calculating the total atomic potential field that can be generated by an atom in the reciprocal space, the existence of the absorption potential field is ignored, and thus there is no need to perform interpolation operations. Therefore, the reciprocal space can effectively improve the calculation rate compared to the real space, that is, improve the image simulation efficiency in the electron microscope.

[0036] Step S30, determining the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers.

[0037] It should be noted that the potential field weight refers to the contribution of the target atom to the pre-allocated potential field layer. Generally, the atomic potential field is concentrated in the layers near the location of the atom. For the layers far away from the location of the atom, the atomic potential field contributes very little to it and can be ignored. Atoms at different heights in the same layer also contribute differently to the nearby layers. The atomic potential field ratio is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers. For example, it can be assumed that there are atoms A and B in the 5th crystal division layer, and the atomic height of atom A is higher than that of atom B. Then the potential field contribution (potential field weight) of atom A to the 4th crystal division layer is greater than the potential field contribution (potential field weight) of atom B to the 4th crystal division layer, and the potential field contribution (potential field weight) of atom B to the 6th crystal division layer is greater than the potential field contribution (potential field weight) of atom A to the 6th crystal division layer.

[0038] In addition, it should be noted that when allocating the atomic potential field, the target atom can be copied into a number corresponding to the number of pre-allocated potential field layers according to the number of pre-allocated potential field layers corresponding to the target atom, thereby completing the allocation of the atomic potential field in each pre-allocated potential field layer. For example, it can be assumed that the number of pre-allocated potential field layers corresponding to atom A is 5, then atom A can be copied into 5 copies, thereby completing the allocation of the atomic potential field of atom A in these 5 pre-allocated potential field layers.

[0039] As an example, step S10 to step S30 include: obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope; determining each pre-allocated potential field layer corresponding to the atomic height of the target atom based on the atomic height of the target atom, and calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom; determining the proportion of the atomic potential field allocated to each pre-allocated potential field layer according to the potential field weight corresponding to each pre-allocated potential field layer and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each pre-allocated potential field layer. After obtaining the target atoms contained in the crystal to be simulated in the electron microscope, this example first determines the pre-allocated potential field layer corresponding to the atom according to the position information of the atom, and then determines the total atomic potential field corresponding to the target atom according to the coordinate information corresponding to the atomic mass of the target atom and the atomic height in the reciprocal space. Then, by calculating the potential field weights corresponding to the target atom in each pre-allocated potential field layer, the proportion of the atomic potential field that needs to be allocated to each pre-allocated potential field layer is determined to complete the allocation of the atomic potential field, so that the atomic potential field of each atom can be reasonably allocated to different crystal division layers according to the difference in atomic height, so that the calculated wave function can reflect the height difference of the atoms, thereby improving the accuracy of image simulation in the electron microscope.

[0040] As an example, the formula for determining the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field is as follows:

[0041] v z'-z” (s x ,s y )=v(s x ,s y )*W

[0042] Among them, v z'-z” (s x ,s y ) represents the atomic potential field ratio, W represents the potential field weight, v(s x ,s y ) represents the total atomic potential field.

[0043] An embodiment of the present application provides an atomic potential field allocation method, which is applied to an electron microscope. The embodiment of the present application first obtains the atomic heights of target atoms contained in the crystal to be simulated in the electron microscope, and determines each pre-allocated potential field layer corresponding to the atomic heights of the target atoms; calculates the total atomic potential field corresponding to the target atoms according to the atomic mass of the target atoms and the reciprocal space coordinate information corresponding to the atomic heights of the target atoms; determines the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers. After obtaining the pre-allocated potential field layers corresponding to the target atoms contained in the crystal to be simulated in the electron microscope, the embodiment of the present application first determines the total atomic potential field corresponding to the target atoms based on the coordinate information corresponding to the atomic mass and atomic height of the target atoms in the reciprocal space, and then determines the proportion of the atomic potential field that needs to be allocated to each pre-allocated potential field layer by calculating the potential field weights corresponding to the target atoms in each pre-allocated potential field layer to complete the allocation of the atomic potential field, so that the atomic potential field of each atom can be proportionally allocated to the crystal division layer that can be affected according to the difference in atomic height, thereby overcoming the technical defect in the prior art that all atoms in the same layer are projected onto an ideal thin surface, which affects the accuracy of the outgoing wave, thereby improving the accuracy of image simulation in the electron microscope.

[0044] Furthermore, before the step of determining the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, the atomic potential field allocation method further includes:

[0045] Step S21, obtaining a first distance between the target atom and the upper surface of each of the pre-allocated potential field layers, and a second distance between the target atom and the lower surface of each of the pre-allocated potential field layers;

[0046] Step S22: calculating the potential field weight corresponding to each of the pre-allocated potential field layers according to the first distance and the second distance.

[0047] As an example, step S21 to step S22 include: obtaining a first distance between the atomic center of the target atom and the upper surface of each pre-allocated potential field layer, and a second distance between the atomic center of the target atom and the lower surface of each pre-allocated potential field layer; and calculating the potential field weight corresponding to each pre-allocated potential field layer according to the first distance and the second distance. This example determines the range of the projected potential field concentrated by the target atom in each pre-allocated potential field layer by determining the upper surface distance and the lower surface distance of the atomic center of the target atom from each pre-allocated potential field layer. Different distance ranges correspond to different ranges of concentrated projected potential fields, that is, the potential field weights of atoms in each pre-allocated potential field layer are different, thereby reflecting the difference in potential field distribution of atoms at different heights in the same layer.

[0048] Further, the step of calculating the potential field weight corresponding to each of the pre-allocated potential field layers according to the first distance and the second distance includes:

[0049] Step S221, calculating the potential field weight corresponding to each of the pre-allocated potential field layers according to a first preset algorithm, wherein the first preset algorithm is:

[0050]

[0051] Where W represents the potential field weight, Z' represents the second distance, Z" represents the first distance, b i represents the simulation coefficient.

[0052] Furthermore, the step of calculating the total atomic potential field corresponding to the target atom according to the reciprocal space coordinate information corresponding to the atomic mass of the target atom and the atomic height of the target atom comprises:

[0053] Step S222, calculating the total atomic potential field corresponding to the target atom according to a second preset algorithm, wherein the second preset algorithm is:

[0054]

[0055] Among them, v(s x ,s y ) is the total atomic potential field, h is Planck's constant, m0 is the atomic mass, e is the charge, S x , S y and S z is the reciprocal space coordinate information corresponding to the atomic height of the target atom, b i represents the simulation coefficient.

[0056] Before the step of obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope and determining each pre-allocated potential field layer corresponding to the atomic height of the target atom, the atomic potential field allocation method further includes:

[0057] Step S11, determining the number of crystal division layers corresponding to the crystal to be simulated according to the thickness of the crystal to be simulated and the diameter of the target atom;

[0058] It should be noted that the thickness of the crystal division layer is greater than the diameter of the target atom and less than the thickness of the crystal to be simulated. For example, it can be assumed that the thickness of the crystal to be simulated is 20 and the diameter of the atom in the crystal to be simulated is 0.4, then the crystal to be simulated can be divided into 10 layers. The thickness of each crystal division layer is 2.

[0059] Step S12, determining the thickness of the crystal division layer according to the thickness of the crystal to be simulated and the number of crystal division layers of the crystal to be simulated.

[0060] As an example, step S11 to step S12 include: determining the number of crystal division layers corresponding to the crystal to be simulated according to the thickness of the crystal to be simulated and the diameter of the target atom; calculating the ratio between the thickness of the crystal to be simulated and the number of crystal division layers of the crystal to be simulated, and determining the thickness of the crystal division layer. This example determines the number of layers required to divide the crystal to be simulated and the thickness of each layer by the thickness of the crystal to be simulated and the diameter of the internal atoms, so that different numbers of crystal division layers and thicknesses of crystal division layers can be set according to different simulation requirements.

[0061] Furthermore, the step of obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom comprises:

[0062] Step S121, determining the number of layers affecting the crystal division layer corresponding to the target atom according to the thickness of the crystal division layer and the radius of the target atom;

[0063] It should be noted that the number of crystal division layers that an atom can affect is affected by the thickness of the crystal division layer and the radius of the atom. Generally speaking, when the atomic radius is the same, the thicker the crystal division layer, the fewer the number of crystal division layers that the atom can affect. When the thickness of the crystal division layer is the same, the larger the atomic radius, the more the number of crystal division layers that the atom can affect. The number of crystal division layers affected by the target atom refers to the number of layers affected by the target atom upward or downward, rather than the total number of layers affected by the target atom upward and downward.

[0064] As an example, when determining the number of layers that the target atom affects the crystal division layer based on the thickness of the crystal division layer and the radius of the target atom, the correspondence between the three can be stored in a database. Next time, when it is necessary to determine the number of crystal division layers that the atoms in the crystal can affect, the thickness of the crystal division layer and the radius of the target atom can be used as indexes, or the ratio of the two can be used as indexes to find the corresponding number of layers that affect the crystal division layer in the database, thereby improving the image simulation efficiency in the electron microscope. This example does not limit the method for determining the number of layers that the atoms affect the crystal division layer.

[0065] Step S122, determining a target crystal division layer corresponding to the target atom according to the atomic height of the target atom;

[0066] It should be noted that, based on the atomic height of the target atom, the layer where the atom of the target atom is located, that is, the crystal division layer corresponding to the target atom, can be determined.

[0067] Step S123, determining each of the pre-allocated potential field layers corresponding to the atomic height of the target atom according to the target crystal division layer and the number of layers corresponding to the target atom that affects the crystal division layer.

[0068] As an example, steps S121 to S123 include: determining the number of layers corresponding to the target atom that affect the crystal division layer according to the thickness of the crystal division layer and the radius of the target atom; determining the layer where the atom of the target atom is located according to the atomic height of the target atom, and using the layer where the atom is located as the target crystal division layer; determining each of the pre-allocated potential field layers corresponding to the atomic height of the target atom according to the target crystal division layer and the number of layers corresponding to the target atom that affect the crystal division layer. This example determines all the pre-allocated potential field layers corresponding to the target atom by determining the number of layers corresponding to the target atom that affect the crystal division layer and the crystal division layer where the target atom itself is located, so that the pre-allocated potential field layer corresponding to each atom in the crystal to be simulated can be clarified according to the different parameters of the crystal itself and the internal parameters to improve the image simulation efficiency in the electron microscope.

[0069] In one practicable manner, referring to Figure 3, the crystal to be simulated is divided into N layers, that is, it contains N crystal division layers, and the thickness of the crystal division layer is △. Taking the atom located in the nth crystal division layer in the figure as an example, it is assumed that the number of crystal division layers that the atom can affect is 1 layer (1 layer upward and 1 layer downward), that is, the pre-allocated potential field layer of the atom includes the nth crystal division layer, the n+1th crystal division layer and the n-1th crystal division layer, a total of 3 crystal division layers. Among them, the distance between the atom and the top of the crystal to be simulated is D, the distance from the upper surface of the nth layer is Z1=Dn△, the distance from the lower surface of the nth layer is Z2=D-(n+1)△, the distance from the upper surface of the n-1th layer is Z1', the distance from the lower surface of the n-1th layer is Z1", the distance from the upper surface of the n+1th layer is Z2', and the distance from the lower surface of the n+1th layer is Z2", then according to the first preset algorithm, the potential field weight of the atom in the nth layer can be calculated as follows: The potential field weight of the atom in the n-1 layer is The potential field weight of the atom in the n+1 layer is

[0070] As an example, see Figure 4 , Figure 4 The relationship between the amplitude and phase as the atomic height changes is recorded in the figure. The TM segment is used to represent the relationship between the amplitude and phase of the outgoing wave simulated by the traditional multi-layer method, and the Proposed segment is used to represent the relationship between the amplitude and phase of the outgoing wave simulated by the improved multi-layer method. It can be seen that the Proposed segment is more linear than the TM segment, and can more accurately describe the Fresnel diffraction propagation between the layers where the atoms are located, that is, the diffusivity of the atomic potential field.

[0071] Embodiment 2

[0072] Further, refer to Figure 5 In another embodiment of the present application, the same or similar contents as those in the above-mentioned embodiment 1 can be referred to the above description and will not be described in detail later. On this basis, the pre-allocated potential field layer includes a non-crystal partition layer, a boundary crystal partition layer and a non-boundary crystal partition layer, and the step of determining the atomic potential field proportion allocated to each of the pre-allocated potential field layers according to the potential field weight corresponding to each of the pre-allocated potential field layers and the total atomic potential field includes:

[0073] Step S31, calculating the sum of the potential field weight corresponding to the amorphous division layer and the potential field weight corresponding to the boundary crystal division layer, and determining the target potential field weight corresponding to the boundary crystal division layer;

[0074] It should be noted that the non-crystal division layer does not belong to the crystal division layer, and the boundary crystal division layer refers to the top and bottom layers of the crystal division layer. For example, it can be assumed that the crystal to be simulated is divided into N layers, then the 0th crystal division layer and the N-1th crystal division layer are the boundary crystal division layers, and the remaining crystal division layers are non-boundary crystal division layers, and the part beyond the top of the 0th crystal division layer and the bottom of the N-1th crystal division layer is the non-crystal division layer.

[0075] In the allocation of atomic potential fields, there may be a situation where the pre-allocated potential field layer includes a non-crystal division layer. For example, the pre-allocated potential field layer required to allocate the atomic potential field to the atoms in the 0th crystal division layer and the atoms in the N-1th crystal division layer will exceed the range of the crystal division layer, that is, exceed the range of the crystal to be simulated itself, and the entire potential field must be limited to the interior of the crystal to be simulated. Therefore, all potential fields that exceed the range of the crystal to be simulated itself can be allocated to the 0th crystal division layer or the N-1th crystal division layer.

[0076] Step S32, determining the proportion of the atomic potential field allocated to the boundary crystal division layer and the proportion of the atomic potential field allocated to the non-boundary crystal division layer based on the total atomic potential field, the target potential field weight corresponding to the boundary crystal division layer and the potential field weight corresponding to the non-boundary crystal division layer.

[0077] As an example, step S31 to step S32 include: calculating the sum of the potential field weight corresponding to the non-crystal division layer and the potential field weight corresponding to the boundary crystal division layer, and determining the target potential field weight corresponding to the boundary crystal division layer; calculating the proportion of the atomic potential field allocated to the boundary crystal division layer according to the total atomic potential field and the target potential field weight corresponding to the boundary crystal division layer; calculating the proportion of the atomic potential field allocated to the non-boundary crystal division layer according to the total atomic potential field and the potential field weight corresponding to the non-boundary crystal division layer. In this example, when allocating the atomic potential field, if there is an atomic potential field that exceeds the range of the crystal to be simulated itself, all the excess atomic potential field parts are allocated to the boundary crystal division layer in the pre-allocated potential field layer, thereby ensuring that the atomic potential field is not allocated outside the range of the crystal, thereby improving the accuracy of image simulation in the electron microscope.

[0078] In one practicable manner, referring to Figure 6When allocating the atomic potential field of the atom in the 0th crystal division layer, assuming that the atom can affect 1 crystal division layer (1 layer upward and 1 layer downward), it can be seen that the atomic potential field extending upward by the atom exceeds the range of the crystal division layer, that is, exceeds the range of the crystal to be simulated. At this time, the potential field extending upward can be allocated to the 0th crystal division layer. That is, the distance Z3' between the atom and the upper surface of the 0th crystal division layer is +∞. According to the first preset algorithm, the potential field weight of the atom in the 0th layer is

[0079]

[0080] The embodiment of the present application provides an atomic potential field allocation method, that is, calculating the sum of the potential field weight corresponding to the non-crystal division layer and the potential field weight corresponding to the boundary crystal division layer, and determining the target potential field weight corresponding to the boundary crystal division layer; according to the total atomic potential field, the target potential field weight corresponding to the boundary crystal division layer, and the potential field weight corresponding to the non-boundary crystal division layer, determining the atomic potential field ratio allocated to the boundary crystal division layer and the atomic potential field ratio allocated to the non-boundary crystal division layer. In the allocation of the atomic potential field in the embodiment of the present application, if there is an atomic potential field that exceeds the range of the crystal to be simulated itself, the excess atomic potential field portion is all allocated to the boundary crystal division layer in the pre-allocated potential field layer, thereby ensuring that the atomic potential field is not allocated outside the range of the crystal, thereby improving the accuracy of image simulation in the electron microscope.

[0081] Embodiment 3

[0082] The present application also provides an atomic potential field distribution device for use in an electron microscope, referring to Figure 7 , the atomic potential field distribution device comprises:

[0083] An acquisition module 10 is used to acquire the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determine each pre-assigned potential field layer corresponding to the atomic height of the target atom;

[0084] A calculation module 20, used for calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom;

[0085] The allocation module 30 is used to determine the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers.

[0086] Optionally, the atomic potential field distribution device further comprises:

[0087] Acquire a first distance between the target atom and the upper surface of each of the pre-allocated potential field layers, and a second distance between the target atom and the lower surface of each of the pre-allocated potential field layers;

[0088] The potential field weight corresponding to each of the pre-allocated potential field layers is calculated according to the first distance and the second distance.

[0089] Optionally, the atomic potential field distribution device further comprises:

[0090] The potential field weights corresponding to the pre-allocated potential field layers are calculated according to a first preset algorithm, wherein the first preset algorithm is:

[0091]

[0092] Where W represents the potential field weight, Z' represents the second distance, Z" represents the first distance, b i represents the simulation coefficient.

[0093] Optionally, the calculation module 20 further includes:

[0094] The total atomic potential field corresponding to the target atom is calculated according to a second preset algorithm, wherein the second preset algorithm is:

[0095]

[0096] Among them, v(s x ,s y ) is the total atomic potential field, h is Planck's constant, m0 is the atomic mass, e is the charge, S x , S y and S z is the reciprocal space coordinate information corresponding to the atomic height of the target atom, b i represents the simulation coefficient.

[0097] Optionally, the pre-allocated potential field layer includes a non-crystal partition layer, a boundary crystal partition layer, and a non-boundary crystal partition layer, and the allocation module 30 further includes:

[0098] Calculating the sum of the potential field weight corresponding to the amorphous division layer and the potential field weight corresponding to the boundary crystal division layer, and determining the target potential field weight corresponding to the boundary crystal division layer;

[0099] According to the total atomic potential field, the target potential field weight corresponding to the boundary crystal division layer and the potential field weight corresponding to the non-boundary crystal division layer, the proportion of the atomic potential field allocated to the boundary crystal division layer and the proportion of the atomic potential field allocated to the non-boundary crystal division layer are determined.

[0100] Optionally, the atomic potential field distribution device further comprises:

[0101] Determining the number of crystal division layers corresponding to the crystal to be simulated according to the thickness of the crystal to be simulated and the diameter of the target atom;

[0102] The thickness of the crystal division layer is determined according to the thickness of the crystal to be simulated and the number of crystal division layers of the crystal to be simulated.

[0103] Optionally, the acquisition module 10 further includes:

[0104] Determining the number of layers affecting the crystal division layer corresponding to the target atom according to the thickness of the crystal division layer and the radius of the target atom;

[0105] Determining a target crystal division layer corresponding to the target atom according to the atomic height of the target atom;

[0106] The pre-allocated potential field layers corresponding to the atomic height of the target atom are determined according to the target crystal division layer and the number of layers corresponding to the target atom that affects the crystal division layer.

[0107] The atomic potential field distribution device provided by the present application adopts the atomic potential field distribution method in the above embodiment to solve the technical problem of low accuracy of image simulation in an electron microscope. Compared with the prior art, the beneficial effects of the atomic potential field distribution device provided by the embodiment of the present application are the same as the beneficial effects of the atomic potential field distribution method provided by the above embodiment, and other technical features in the atomic potential field distribution device are the same as the features disclosed in the above embodiment method, which will not be repeated here.

[0108] Embodiment 4

[0109] An embodiment of the present invention provides an electronic device, which includes: at least one processor; and a memory communicatively connected to the at least one processor; wherein the memory stores instructions executable by the at least one processor, and the instructions are executed by the at least one processor so that the at least one processor can execute the atomic potential field distribution method in the above-mentioned embodiment one.

[0110] Reference below Figure 8, which shows a schematic diagram of the structure of an electronic device suitable for implementing the embodiments of the present disclosure. The electronic devices in the embodiments of the present disclosure may include, but are not limited to, mobile terminals such as mobile phones, laptop computers, digital broadcast receivers, PDAs (Personal Digital Assistants), PADs (Portable Application Descriptions), PMPs (Portable Media Players), vehicle-mounted terminals (such as vehicle-mounted navigation terminals), etc., and fixed terminals such as digital TVs, desktop computers, etc. Figure 8 The electronic device shown is only an example and should not bring any limitation to the functions and scope of use of the embodiments of the present disclosure.

[0111] like Figure 8 As shown, the electronic device may include a processing device 1001 (e.g., a central processing unit, a graphics processor, etc.), which can perform various appropriate actions and processes according to a program stored in a read-only memory (ROM: Read Only Memory) 1002 or a program loaded from a storage device 1003 to a random access memory (RAM: Random Access Memory) 1004. In RAM1004, various programs and data required for the operation of the electronic device are also stored. The processing device 1001, ROM1002, and RAM1004 are connected to each other via a bus 1005. An input / output (I / O) interface 1006 is also connected to the bus.

[0112] Typically, the following systems can be connected to the I / O interface 1006: input devices 1007 including, for example, a touch screen, a touchpad, a keyboard, a mouse, an image sensor, a microphone, an accelerometer, a gyroscope, etc.; output devices 1008 including, for example, a liquid crystal display (LCD), a speaker, a vibrator, etc.; storage devices 1003 including, for example, a magnetic tape, a hard disk, etc.; and communication devices 1009. The communication device can allow the electronic device to communicate with other devices wirelessly or by wire to exchange data. Although the figure shows an electronic device with various systems, it should be understood that it is not required to implement or have all the systems shown. More or fewer systems may be implemented or have alternatively.

[0113] In particular, according to an embodiment of the present disclosure, the process described above with reference to the flowchart can be implemented as a computer software program. For example, an embodiment of the present disclosure includes a computer program product, which includes a computer program carried on a computer-readable medium, and the computer program contains program code for executing the method shown in the flowchart. In such an embodiment, the computer program can be downloaded and installed from the network through the communication device 1009, or installed from the storage device 1003, or installed from the ROM 1002. When the computer program is executed by the processing device 1001, the above-mentioned functions defined in the method of the embodiment of the present disclosure are executed.

[0114] The electronic device provided by the present invention adopts the atomic potential field distribution method in the above embodiment to solve the technical problem of low accuracy of image simulation in an electron microscope. Compared with the prior art, the beneficial effects of the electronic device provided by the embodiment of the present invention are the same as the beneficial effects of the atomic potential field distribution method provided by the above embodiment, and other technical features in the electronic device are the same as the features disclosed in the above embodiment method, which will not be described in detail here.

[0115] It should be understood that the various parts of the present disclosure can be implemented with hardware, software, firmware or a combination thereof. In the description of the above embodiments, specific features, structures, materials or characteristics can be combined in any one or more embodiments or examples in a suitable manner.

[0116] The above is only a specific embodiment of the present invention, but the protection scope of the present invention is not limited thereto. Any person skilled in the art can easily think of changes or substitutions within the technical scope disclosed by the present invention, which should be included in the protection scope of the present invention. Therefore, the protection scope of the present invention should be based on the protection scope of the claims.

[0117] Embodiment 5

[0118] This embodiment provides a computer-readable storage medium having computer-readable program instructions stored thereon, and the computer-readable program instructions are used to execute the method for atomic potential field allocation in the above-mentioned embodiment 1.

[0119] The computer-readable storage medium provided in the embodiment of the present application may be, for example, a USB flash drive, but is not limited to electrical, magnetic, optical, electromagnetic, infrared, or semiconductor systems, systems or devices, or any combination of the above. More specific examples of computer-readable storage media may include, but are not limited to: an electrical connection with one or more wires, a portable computer disk, a hard disk, a random access memory (RAM: Random Access Memory), a read-only memory (ROM: Read Only Memory), an erasable programmable read-only memory (EPROM: Erasable Programmable Read Only Memory or flash memory), an optical fiber, a portable compact disk read-only memory (CD-ROM: CD-Read Only Memory), an optical storage device, a magnetic storage device, or any suitable combination of the above. In this embodiment, the computer-readable storage medium may be any tangible medium containing or storing a program that can be used by or in combination with an instruction execution system, system or device. The program code contained on the computer-readable storage medium may be transmitted using any appropriate medium, including but not limited to: wires, optical cables, RF (Radio Frequency: Radio Frequency), etc., or any suitable combination of the above.

[0120] The computer-readable storage medium may be included in the electronic device, or may exist independently without being installed in the electronic device.

[0121] The above-mentioned computer-readable storage medium carries one or more programs. When the above-mentioned one or more programs are executed by an electronic device, the electronic device: obtains the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determines each pre-allocated potential field layer corresponding to the atomic height of the target atom; calculates the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom; determines the proportion of the atomic potential field allocated to each pre-allocated potential field layer according to the potential field weight corresponding to each pre-allocated potential field layer and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each pre-allocated potential field layer.

[0122] Computer program code for performing the operations of the present disclosure may be written in one or more programming languages ​​or a combination thereof, including object-oriented programming languages ​​such as Java, Smalltalk, C++, and conventional procedural programming languages ​​such as "C" or similar programming languages. The program code may be executed entirely on the user's computer, partially on the user's computer, as a separate software package, partially on the user's computer and partially on a remote computer, or entirely on a remote computer or server. In cases involving a remote computer, the remote computer may be connected to the user's computer through any type of network, including a local area network (LAN) or a wide area network (WAN), or may be connected to an external computer (e.g., via the Internet using an Internet service provider).

[0123] The flow chart and block diagram in the accompanying drawings illustrate the possible architecture, function and operation of the system, method and computer program product according to various embodiments of the present application. In this regard, each square box in the flow chart or block diagram can represent a module, a program segment or a part of a code, and the module, the program segment or a part of the code contains one or more executable instructions for realizing the specified logical function. It should also be noted that in some alternative implementations, the functions marked in the square box can also occur in a sequence different from that marked in the accompanying drawings. For example, two square boxes represented in succession can actually be executed substantially in parallel, and they can sometimes be executed in the opposite order, depending on the functions involved. It should also be noted that each square box in the block diagram and / or flow chart, and the combination of the square boxes in the block diagram and / or flow chart can be implemented with a dedicated hardware-based system that performs a specified function or operation, or can be implemented with a combination of dedicated hardware and computer instructions.

[0124] The modules involved in the embodiments described in the present disclosure may be implemented by software or hardware, wherein the name of the module does not limit the unit itself in some cases.

[0125] The computer-readable storage medium provided by the present application stores computer-readable program instructions for executing the above-mentioned atomic potential field allocation method, which solves the technical problem of low accuracy of image simulation in electron microscopes. Compared with the prior art, the beneficial effects of the computer-readable storage medium provided in the embodiment of the present application are the same as the beneficial effects of the atomic potential field allocation method provided in the above-mentioned embodiment, and will not be described in detail here.

[0126] Embodiment 6

[0127] The present application also provides a computer program product, including a computer program, which implements the steps of the atomic potential field allocation method as described above when executed by a processor.

[0128] The computer program product provided by the present application solves the technical problem of low accuracy of image simulation in electron microscopes. Compared with the prior art, the beneficial effects of the computer program product provided by the embodiment of the present application are the same as the beneficial effects of the atomic potential field distribution method provided by the above embodiment, which will not be repeated here.

[0129] The above are only preferred embodiments of the present application, and are not intended to limit the patent scope of the present application. Any equivalent structure or equivalent process transformation made using the contents of the present application specification and drawings, or directly or indirectly applied in other related technical fields, are also included in the patent processing scope of the present application.

Claims

1. A method for allocating atomic potential fields, characterized in that: Applied to electron microscopy, the atomic potential field distribution method includes: Acquiring the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom; Calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom; Acquire a first distance between the target atom and the upper surface of each of the pre-allocated potential field layers, and a second distance between the target atom and the lower surface of each of the pre-allocated potential field layers; The potential field weights corresponding to the pre-allocated potential field layers are calculated according to a first preset algorithm, wherein the first preset algorithm is: Where W represents the potential field weight, z' represents the second distance, z" represents the first distance, b i represents the simulation coefficient; Determine the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weights corresponding to each of the pre-allocated potential field layers and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field distribution of the total atomic potential field in each of the pre-allocated potential field layers; The step of calculating the total atomic potential field corresponding to the target atom according to the reciprocal space coordinate information corresponding to the atomic mass of the target atom and the atomic height of the target atom comprises: The total atomic potential field corresponding to the target atom is calculated according to a second preset algorithm, wherein the second preset algorithm is: Among them, v(s x ,s y ) is the total atomic potential field, h is Planck's constant, m0 is the atomic mass, e is the charge, s x 、s y and z is the reciprocal space coordinate information corresponding to the atomic height of the target atom, b i represents the simulation coefficient.

2. The atomic potential field distribution method according to claim 1, characterized in that: The pre-allocated potential field layer includes a non-crystal partition layer, a boundary crystal partition layer, and a non-boundary crystal partition layer. The step of determining the atomic potential field proportion allocated to each pre-allocated potential field layer according to the potential field weight corresponding to each pre-allocated potential field layer and the total atomic potential field includes: Calculating the sum of the potential field weight corresponding to the amorphous division layer and the potential field weight corresponding to the boundary crystal division layer, and determining the target potential field weight corresponding to the boundary crystal division layer; According to the total atomic potential field, the target potential field weight corresponding to the boundary crystal division layer and the potential field weight corresponding to the non-boundary crystal division layer, the proportion of the atomic potential field allocated to the boundary crystal division layer and the proportion of the atomic potential field allocated to the non-boundary crystal division layer are determined.

3. The atomic potential field distribution method according to claim 1, characterized in that: Before the step of obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope and determining each pre-allocated potential field layer corresponding to the atomic height of the target atom, the atomic potential field allocation method further includes: Determining the number of crystal division layers corresponding to the crystal to be simulated according to the thickness of the crystal to be simulated and the diameter of the target atom; The thickness of the crystal division layer is determined according to the thickness of the crystal to be simulated and the number of crystal division layers of the crystal to be simulated.

4. The atomic potential field distribution method according to claim 3, characterized in that: The step of obtaining the atomic height of the target atom contained in the crystal to be simulated in the electron microscope and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom comprises: Determining the number of layers affecting the crystal division layer corresponding to the target atom according to the thickness of the crystal division layer and the radius of the target atom; Determining a target crystal division layer corresponding to the target atom according to the atomic height of the target atom; The pre-allocated potential field layers corresponding to the atomic height of the target atom are determined according to the target crystal division layer and the number of layers corresponding to the target atom that affects the crystal division layer.

5. An atomic potential field distribution device, characterized in that: Applied to electron microscope, the atomic potential field distribution device comprises: An acquisition module, used for acquiring the atomic height of the target atom contained in the crystal to be simulated in the electron microscope, and determining each pre-assigned potential field layer corresponding to the atomic height of the target atom; A calculation module, used for calculating the total atomic potential field corresponding to the target atom according to the atomic mass of the target atom and the reciprocal space coordinate information corresponding to the atomic height of the target atom; The acquisition module is further used to acquire a first distance between the target atom and the upper surface of each of the pre-allocated potential field layers, and a second distance between the target atom and the lower surface of each of the pre-allocated potential field layers; The calculation module is further used to calculate the potential field weight corresponding to each of the pre-allocated potential field layers according to a first preset algorithm, wherein the first preset algorithm is: Where W represents the potential field weight, z' represents the second distance, z" represents the first distance, b i represents the simulation coefficient; An allocation module, used for determining the proportion of the atomic potential field allocated to each of the pre-allocated potential field layers according to the potential field weight corresponding to each of the pre-allocated potential field layers and the total atomic potential field, wherein the atomic potential field proportion is used to characterize the potential field allocation of the total atomic potential field in each of the pre-allocated potential field layers; The calculation module is further used to calculate the total atomic potential field corresponding to the target atom according to a second preset algorithm, wherein the second preset algorithm is: Among them, v(s x ,s y ) is the total atomic potential field, h is Planck's constant, m0 is the atomic mass, e is the charge, s x 、s y and z is the reciprocal space coordinate information corresponding to the atomic height of the target atom, b i represents the simulation coefficient.

6. An electronic device, characterized in that: The electronic device comprises: at least one processor; and, a memory communicatively connected to the at least one processor; wherein, The memory stores instructions executable by the at least one processor, and the instructions are executed by the at least one processor to enable the at least one processor to perform the steps of the atomic potential field allocation method according to any one of claims 1 to 4.

7. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores a program for implementing the atomic potential field allocation method, and the program for implementing the atomic potential field allocation method is executed by a processor to implement the steps of the atomic potential field allocation method as described in any one of claims 1 to 4.

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