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Method for obtaining bicrystal grain boundary energy

A technology of crystal grains and grain boundaries, which is applied in the field of obtaining twin grain boundary energy and can solve the problems of deviation of twin grain boundary energy from a reasonable range.

Pending Publication Date: 2020-12-08
SOUTHWEST JIAOTONG UNIV
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Problems solved by technology

[0004] The main purpose of the present invention is to provide a method for obtaining the twin crystal grain boundary energy, to solve the technical problem that the twin crystal grain boundary energy greatly deviates from the reasonable range in the prior art

Method used

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Embodiment 1

[0045] Used to calculate the grain boundary energy of the tilted symmetric grain boundary of copper, the specific process parameters are as follows:

[0046] Step (1): 10 initial configurations were constructed, and the corresponding θ values ​​were 8.089°, 20.05°, 31.586°, 44.003°, 58.992°, 70.5°, 77.885°, 86.628°, 97.054° and 109.471°; Steps (3)-steps (6) are performed for each initial configuration.

[0047] Step (3): The number of values ​​of the truncation radius is 14 times, and the change rate is 0.05a 0 , a 0 The value is

[0048] In step (4), 100 cycles are randomly performed, aiming to achieve different tiny atomic displacements by changing different random number seed values;

[0049] In step (5), the cut-off tolerance for both energy and force is 10 -25 ;The maximum number of iterations in step1 is 20000, and the maximum evolution times of energy and force are both 20000;

[0050] In step (6), the calculation is performed under OK.

[0051] The calculated g...

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Abstract

The invention provides a method for obtaining bicrystal grain boundary energy. The method comprises the following steps of: (1) constructing an initial configuration of bicrystal: dividing a model which takes a [110] direction as an X axis, a [110] direction as a Y axis, a [001] direction as a Z axis and a (001) surface as a to-be-formed crystal interface into two same parts along a z-axis direction, and enabling the two parts to clockwise and anticlockwise rotate theta / 2 around the axis in order to form a bicrystal primary configuration, wherein theta is in a range of 0-180 DEG; (2) separating bicrystal grains along a grain boundary; (3) defining and deleting overlapped atoms at the grain boundary; (4) obtaining the lowest energy configuration with the lowest atom total potential energy;(5) carrying out energy minimization processing to obtain a balance model with the lowest potential energy; and (6) calculating by utilizing the balance model to obtain the bicrystal grain boundary energy. Therefore, the overlapped atoms in the initial configuration are defined and deleted in sequence, so that the atom displacement and minimization are carried out, a balance model with the lowestpotential energy is obtained, and a relatively reliable bicrystal grain boundary energy numerical value can be calculated.

Description

technical field [0001] The invention relates to the technical field of twin crystal grain boundary energy, in particular, to a method for obtaining twin crystal grain boundary energy. Background technique [0002] Generally, the grain boundary energy refers to the energy difference between a twin crystal and a single crystal of the same system. The lower the grain boundary energy, the closer the twin crystal structure is to a single crystal, and the higher the grain boundary strength. The grain boundary with the highest strength known so far is the coherent twin boundary (CTB) of Σ3. For copper, except for coherent twin boundaries, the reasonable range of grain boundary energy for tilted symmetric grain boundaries is 400-700mJ / m 2 between. [0003] There are many ways to obtain the grain boundary energy of twin crystals, but the initial configuration generally has the problem of abnormally high grain boundary energy caused by atomic overlap at the grain boundary. In a re...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/00G16C20/90
CPCG16C20/00G16C20/90
Inventor 高亦晖李超
Owner SOUTHWEST JIAOTONG UNIV
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