Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu-W system
| Autor: | Pan, Jiahao, Cheng, Huiqun, Yan, Gaosheng, Zhang, Lei, Yu, Wenshan, Shen, Shengping |
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| Rok vydání: | 2024 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers combine the plasticity of copper and the strength of tungsten, making it a suitable candidate for applications in aerospace, nuclear fusion engineering, and electronic packaging etc. To understand the atomistic origin of the defects and thermodynamics of the Cu-W immiscible system, we have developed an accurate machine learning interatomic potential (ML-IAP) for Cu-W based on the atomic cluster expansion (ACE) method. The Cu-W ACE potential can faithfully reproduce the fundamental properties of Cu and W predicted by density functional theory (DFT). Moreover, the thermodynamical properties, such as the melting point, coefficient of thermal expansion, diffusion coefficient, and equation of the state curve of the Cu-W solid solution, are calculated and compared against DFT and experiments. Monte Carlo Molecular Dynamics (MC-MD) simulations performed with the Cu-W ACE potential predict the experimentally observed phase separation and uphill diffusion phenomena. Our findings not only provide an accurate ACE potential for describing the Cu-W immiscible system, but also shed light on understanding the atomistic mechanism during the Cu-W nano-multilayers formation process. Comment: 26 pages, 14 figures |
| Databáze: | arXiv |
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