Molecular dynamics method and device for simulating ion irradiation of refractory high-entropy alloys

By constructing random solid solution and polycrystalline twin structure models, and combining multiple potential functions and multi-stage relaxation processes, the accuracy and precision issues of molecular dynamics methods in simulating ion irradiation of refractory high-entropy alloys were resolved, enabling precise simulation of irradiation damage processes and revealing the defect evolution mechanism.

CN120783878BActive Publication Date: 2026-07-21HARBIN INST OF TECH
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
HARBIN INST OF TECH
Filing Date
2025-06-27
Publication Date
2026-07-21

AI Technical Summary

Technical Problem

Existing molecular dynamics methods suffer from several problems in simulating the ion irradiation of refractory high-entropy alloys, including insufficient accuracy of potential functions, lack of comparison of irradiation responses to microstructures such as twin boundaries, and issues with the statistical accuracy of defects caused by thermal accumulation in simulations of overlapping cascade events.

Method used

A three-dimensional refractory high-entropy alloy model was constructed using LAMMPS software by employing random solid solution structure model and polycrystalline twin structure model, combined with superposition potential function and multi-stage relaxation process. Metal atomic units, periodic boundaries and adaptive time steps were set to perform cascade collision simulation, and OVITO software was used for post-processing to record detailed atomic motion and behavior data.

Benefits of technology

It significantly improves the simulation accuracy of complex interactions between multiple types of atoms and multi-scale structures in high-entropy alloys, accurately simulates atomic behavior during irradiation damage, reveals the defect evolution mechanism, and provides theoretical support for the design of materials' radiation resistance performance.

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Abstract

The application discloses a molecular dynamics method and device for simulating ion irradiation of a refractory high-entropy alloy, belongs to the technical field of metal materials and molecular simulation, and particularly relates to simulation of ion irradiation of a refractory high-entropy alloy. The method solves the problems of insufficient precision of a potential function, lack of irradiation response comparison of microstructures such as twin boundaries, and influence of heat accumulation on defect statistical accuracy in simulation of overlapping cascade events in the prior art molecular dynamics. The method comprises the following steps: constructing a three-dimensional refractory high-entropy alloy model; setting parameters; setting a potential function; simulating cascade collision; and outputting and post-processing. The molecular dynamics method and device for simulating ion irradiation of a refractory high-entropy alloy are suitable for simulation of ion irradiation of a refractory high-entropy alloy.
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