Large-scale atomistic simulation of diffusion in refractory metals and alloys

Starikov, Sergei; Grigorev, Petr; Drautz, Ralf; Divinski, Sergiy V.

doi:10.1103/physrevmaterials.8.043603

Phys. Rev. Materials

2024

DOI: 10.1103/physrevmaterials.8.043603

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Large-scale atomistic simulation of diffusion in refractory metals and alloys

Sergei Starikov,

Petr Grigorev,

Ralf Drautz

et al.

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Cited by 2 publications

References 101 publications

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N-body interatomic potential for molecular dynamics simulations of V-Cr-Nb-Mo-Ta-W system

Maksimenko,

Lipnitskii,

Saveliev

et al. 2025

Computational Materials Science

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N-body interatomic potential for molecular dynamics simulations of V-Cr-Nb-Mo-Ta-W system

Maksimenko,

Lipnitskii,

Saveliev

et al. 2025

Computational Materials Science

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Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu–W system

Pan,

Cheng,

Yan

et al. 2024

Journal of Applied Physics

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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 (e.g., vacancies, free surfaces, grain boundaries, and stacking faults and thermodynamical properties), we developed an accurate machine learning interatomic potential 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) calculations. 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 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.

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Large-scale atomistic simulation of diffusion in refractory metals and alloys

Cited by 2 publications

References 101 publications

N-body interatomic potential for molecular dynamics simulations of V-Cr-Nb-Mo-Ta-W system

N-body interatomic potential for molecular dynamics simulations of V-Cr-Nb-Mo-Ta-W system

Atomic cluster expansion interatomic potential for defects and thermodynamics of Cu–W system

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