Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu-W system
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866917708990251008 |
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| author | Pan, Jiahao Cheng, Huiqun Yan, Gaosheng Zhang, Lei Yu, Wenshan Shen, Shengping |
| author_facet | Pan, Jiahao Cheng, Huiqun Yan, Gaosheng Zhang, Lei Yu, Wenshan Shen, Shengping |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_00946 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu-W system Pan, Jiahao Cheng, Huiqun Yan, Gaosheng Zhang, Lei Yu, Wenshan Shen, Shengping Materials Science 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. |
| title | Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu-W system |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.00946 |