NEW METHOD FOR SIMULATING MATERIAL STRUCTURE AMORPHIZATION - YANGTZE DELTA REGION INSTITUTE OF UNIV OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA HUZHOU

Title:

NEW METHOD FOR SIMULATING MATERIAL STRUCTURE AMORPHIZATION

Document Type and Number:

WIPO Patent Application WO/2024/027410

Kind Code:

A1

Abstract:

The present invention belongs to the technical field of material structure amorphization. Provided is a new method for simulating material structure amorphization. The method comprises: performing ab initio molecular dynamics simulation on a material in an ideal environment, so as to obtain a crystal cell structure, which has been subjected to simulation; changing the electron excitation concentration of a system by using the same simulation temperature and simulation time, and performing ab initio molecular dynamics simulation on the material; acquiring a change trend of the temperature and energy of the system during a simulation process, and determining whether the temperature and energy of the system, which has been subjected to simulation, reach a balance; and if the temperature and energy of the system reach a balance, acquiring an atomic radial distribution function of the system by using Ovito Basic software, otherwise, returning to the start step, and prolonging the simulation time to perform simulation again until the temperature and energy of the system, which has been subjected to ab initio molecular dynamics simulation, reach a balance. The present invention involves simple operations, is low cost, is easily implemented and is suitable for popularization and application.

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Inventors:

XIAO HAIYAN (CN)
JIN RUOYAN (CN)
LI MENGLU (CN)

Application Number:

PCT/CN2023/104545

Publication Date:

February 08, 2024

Filing Date:

June 30, 2023

Export Citation:

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Assignee:

YANGTZE DELTA REGION INSTITUTE OF UNIV OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA HUZHOU (CN)

International Classes:

G16C60/00

Domestic Patent References:

WO2022109935A1

2022-06-02

Foreign References:

CN115440319A	2022-12-06
CN109727647A	2019-05-07
CN113408128A	2021-09-17

Attorney, Agent or Firm:

SCIHEAD IP LAW FIRM (CN)

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