Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866915119356706816 |
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| author | Liu, Jianchuan Chen, Tao Mao, Sheng Chen, Mohan |
| author_facet | Liu, Jianchuan Chen, Tao Mao, Sheng Chen, Mohan |
| contents | Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of temperatures, ranging from 0 to 3,000 K, and pressures, varying from 0 to 10 GPa. This study presents a model trained using density functional theory data for full concentration CuxW100-x compounds. Through this model, we systematically investigate the structural and mechanical properties of W-Cu alloys and have the following findings. First, the bulk modulus (B) and Young's modulus (E) of W-Cu alloys exhibit a linear decline as the Cu content increases, indicating a softening trend in the CuxW100-x compounds as the Cu concentration rises. Second, a higher Cu content results in higher critical strain and lower critical stress for these compounds. A brittle-to-ductile transition in the deformation mode predicted is predicted at around 37.5 at. % Cu content. Third, tensile loading tests in the W-Cu gradient structure reveal that Cu-poor region serves as a barrier, hindering shear band propagation while promoting new shear band formation in the Cu-rich region. The above results from the DP model are anticipated to aid in exploring the physical mechanisms underlying the complex phenomena of W-Cu systems and contribute to the advancement of methodologies for materials simulation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_12558 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential Liu, Jianchuan Chen, Tao Mao, Sheng Chen, Mohan Materials Science Machine Learning Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of temperatures, ranging from 0 to 3,000 K, and pressures, varying from 0 to 10 GPa. This study presents a model trained using density functional theory data for full concentration CuxW100-x compounds. Through this model, we systematically investigate the structural and mechanical properties of W-Cu alloys and have the following findings. First, the bulk modulus (B) and Young's modulus (E) of W-Cu alloys exhibit a linear decline as the Cu content increases, indicating a softening trend in the CuxW100-x compounds as the Cu concentration rises. Second, a higher Cu content results in higher critical strain and lower critical stress for these compounds. A brittle-to-ductile transition in the deformation mode predicted is predicted at around 37.5 at. % Cu content. Third, tensile loading tests in the W-Cu gradient structure reveal that Cu-poor region serves as a barrier, hindering shear band propagation while promoting new shear band formation in the Cu-rich region. The above results from the DP model are anticipated to aid in exploring the physical mechanisms underlying the complex phenomena of W-Cu systems and contribute to the advancement of methodologies for materials simulation. |
| title | Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential |
| topic | Materials Science Machine Learning |
| url | https://arxiv.org/abs/2501.12558 |