Progress in molecular dynamics simulation of NiTi shape memory alloys

DENG Lingli; GAO Haigen; ZHAO Xiangyu

doi:10.7513/j.issn.1004-7638.2025.03.012

Volume 46 Issue 3

Jun. 2025

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DENG Lingli, GAO Haigen, ZHAO Xiangyu. Progress in molecular dynamics simulation of NiTi shape memory alloys[J]. IRON STEEL VANADIUM TITANIUM, 2025, 46(3): 70-80. doi: 10.7513/j.issn.1004-7638.2025.03.012

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DENG Lingli, GAO Haigen, ZHAO Xiangyu. Progress in molecular dynamics simulation of NiTi shape memory alloys[J]. IRON STEEL VANADIUM TITANIUM, 2025, 46(3): 70-80. doi: 10.7513/j.issn.1004-7638.2025.03.012

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Progress in molecular dynamics simulation of NiTi shape memory alloys

doi: 10.7513/j.issn.1004-7638.2025.03.012

College of Electrical and Information Engineering, Panzhihua University, Panzhihua 617000, Sichuan, China

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Received Date: 2024-08-22
Available Online: 2025-06-30
Publish Date: 2025-06-30

Abstract

Abstract

Molecular dynamics (MD) serves as an indispensable tool for investigating the microstructure and organization of atomic-scale materials, providing invaluable guidance for experimental research while concurrently mitigating research costs. This technique effectively compensates for the paucity of experimental data and the intricacies of theoretical interpretation encountered in the study of NiTi alloys, which are constrained by the limitations of analytical technologies. This paper commenced by summarizing the shape memory effect and superelastic properties of NiTi alloys. Subsequently, the fundamental principles of molecular dynamics and the prevalent potential functions utilized for simulating NiTi alloys were delineated. The emphasis was placed on the application of MD simulation in the examination of the mechanical behavior and phase transitions of NiTi alloys. The influence of grain size, porosity, amorphous phase, and nickel content on the properties of NiTi shape memory alloys was elucidated, highlighting the advantages of MD methods in this research domain. The utilization of MD technology to simulate the impact of various parameters on material properties can facilitate experimental research, enhance the material preparation process, and bolster the shape memory effect, super elasticity, and wear resistance of the material. Consequently, this research endeavor facilitates the advancement and utilization of novel, high-performance NiTi alloy materials.
- NiTi shape memory alloy,
- mechanical behavior,
- phase change,
- molecular dynamics

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References(69)

References

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