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首页> 外文期刊>Japanese Journal of Applied Physics. Part 1, Regular Papers & Short Notes >Structural Stability and the Correlation of Lattice Constant versus Tantalum Concentration of the Ag-Based Fcc Solid Solutions Studied by Molecular Dynamics Simulation
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Structural Stability and the Correlation of Lattice Constant versus Tantalum Concentration of the Ag-Based Fcc Solid Solutions Studied by Molecular Dynamics Simulation

机译：分子动力学模拟研究Ag基FCC固溶体的结构稳定性以及晶格常数与钽浓度的相关性

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摘要

Based on the cohesion energies and lattice constants of some Ag-Ta non-equilibrium solid phases obtained by ab initio calculations, an embedded atom method (EAM) potential of the equilibrium immiscible Ag-Ta system was derived. Applied the derived potential, molecular dynamics simulation was carried out to predict, at an atomic scale, the quantitative correlation of the lattice constant of the Ag-based solid solutions versus the Ta concentration. The simulation results predict that the fcc crystalline structure can be preserved in the Ag-based solid solutions until the Ta concentration reaches 10 at.% and that the correlation of the lattice constant of the Ag-based solid solutions versus the Ta concentration is in good agreement with that deduced by Vegard's Law only when the Ta concentration is less than 6 at.%.
机译：根据从头算得到的一些Ag-Ta非平衡固相的内聚能和晶格常数，推导了平衡不混溶的Ag-Ta体系的嵌入原子法（EAM）势。应用推导的电位，进行分子动力学模拟，以原子级预测Ag基固溶体的晶格常数与Ta浓度的定量相关性。模拟结果预测，直到Ta浓度达到10 at。％时，fcc晶体结构才能保留在Ag基固溶体中，并且Ag基固溶体的晶格常数与Ta浓度的相关性良好。仅当Ta浓度小于6 at。％时，才与Vegard定律推论的一致。

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