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Calculation method and device for atom close-packed surface and two-dimensional dot matrix

An atomic lattice and calculation method technology, applied in computational theoretical chemistry, computer material science, instruments, etc., can solve the problems of atomic close-packed surface and two-dimensional lattice without calculation method, and achieve the effect of wide applicability

Pending Publication Date: 2021-11-19
GUANGDONG INST OF NEW MATERIALS
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, at present, there is still no universally applicable calculation method in the industry for the acquisition of atomic close-packed planes and two-dimensional lattices of crystals in other crystal systems

Method used

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  • Calculation method and device for atom close-packed surface and two-dimensional dot matrix
  • Calculation method and device for atom close-packed surface and two-dimensional dot matrix
  • Calculation method and device for atom close-packed surface and two-dimensional dot matrix

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Embodiment 1

[0089] This embodiment provides a calculation method for an atomic close-packed surface and a two-dimensional lattice, including the following steps:

[0090] Step S1: Input the number N of atoms in the original unit cell, the atomic coordinates converted into space coordinates in all unit cells in the input unit cell, the lattice constant value and axis angle of the relevant phase, and the expansion factor of the input unit cell , so as to establish the expanded supercell based on the original input atomic lattice.

[0091] Step S2: After constructing the N atoms of the original unit cell into (N×(N-1)×(N-2)) / 6 different faces by means of permutation and combination, the original unit cell is judged by Heron’s formula Whether any three points are collinear, and the combination of three collinear points is screened out, and through iterative calculation, it is obtained that among the N atoms in the original cell, every three atoms constitute a plurality of coordinate combinati...

Embodiment 2

[0095] This embodiment provides a structural block diagram of an atomic close-packed surface and two-dimensional lattice calculation model building device 110, which includes:

[0096] The supercell building module 111 is used to build the expanded supercell based on the original input atomic lattice;

[0097] The atomic combination module 112 is used to obtain the atomic combination that can form a plane in the original cell based on the original input atomic lattice;

[0098] Coplanar judging module 113, for judging whether each atom in the expanded supercell is coplanar with each face in the original cell;

[0099] The atomic coordinate acquisition module 114 is used to acquire the atomic combinations with the largest and / or close to the largest number of coplanar atoms among all the atomic combinations in the supercell and the distribution of their atomic lattices.

[0100] Further, the supercell building module 111 is used to input the number N of atoms in the crystal un...

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Abstract

The invention discloses a calculation method and device for an atom close-packed surface and a two-dimensional dot matrix, and belongs to the technical field of material structure characterization and modeling calculation. The method comprises the following steps of: establishing a supercell expanded on the basis of an originally input atomic dot matrix; obtaining atom combinations capable of forming a plane in primitive cells based on an originally input atom dot matrix; judging whether each atom in the expanded supercell and each surface in the primitive cell are coplanar or not; and obtaining the distribution conditions of several atom combinations with the maximum coplane atom number and the atom dot matrix in all atom combinations in the supercell. According to the method, the atomic coordinates of at least one surface with the maximum number of atoms in the same plane and / or close to the maximum number of atoms and the corresponding coplanar atom coordinates in the supercell can be calculated, and the method is suitable for crystal structures except cubic crystals and hexagonal crystals; and a novel mode which is wide in applicability, simple and rapid is provided for obtaining the atom close-packed surface and the two-dimensional dot matrix of the crystal material.

Description

technical field [0001] The invention relates to the technical field of material structure characterization and modeling calculations, in particular to a calculation method and device for atomic close-packed surfaces and two-dimensional lattices. Background technique [0002] The interface is the joint of different atomic arrays, which widely exists in metal alloys, composite materials, film materials, etc. In crystallography, the acquisition of the atomic close-packed surface and two-dimensional lattice of the crystal is an important part of the corresponding interface structure parameters . At present, among the seven major crystal systems and twenty-four Bravais lattices in crystallography, the distribution of atoms in crystal structures such as cubic and hexagonal crystals is relatively simple, so calculating the relative It is relatively simple. But at present, there is still no universally applicable calculation method in the industry for the acquisition of atomic clo...

Claims

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Application Information

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IPC IPC(8): G16C10/00G16C60/00
CPCG16C10/00G16C60/00
Inventor 张志波谭杰麟宫泽龙郑开宏潘复生
Owner GUANGDONG INST OF NEW MATERIALS
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