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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概要

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• 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.%.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2004-05-15

著者

• Liu Bai-xin

  Advanced Materials Laboratory Department Of Material Science And Engineering Tsinghua University

• Kong Ling-ti

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Gong Hao-ran

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Shen Yi-xiong

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Liu Bai-Xin

  Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

• Kong Ling-Ti

  Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

• Shen Yi-Xiong

  Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

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