Structural Stability of the Metastable Solid Solution in the Equilibrium Immiscible Ag-Mo System Predicted by an ab Initio Derived Potential (Condensed Matter : Structure, Mechanical and Thermal Properties)

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概要

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• Based on the cohesive energies and lattice constants of a few possible non-equilibrium Ag-Mo compounds obtained by ab initio calculation, a Finnis-Sinclair (FS) potential of the equilibrium immiscible Ag-Mo system is derived. Applying the proven realistic potential, molecular dynamics simulation is carried out to study, at an atomic scale, the structural stability of the Ag-based solid solutions. The simulation results predict that the fcc crystalline structure can be preserved until the Mo concentration reaches 13at. % and the correlation of the lattice constant of the Ag-based solid solutions vs the Mo concentration is in good agreement with Vegard's Law. In addition, the heats of formation of the fcc Ag-Mo solid solutions calculated by the derived potential are quite agreeable with that calculated by Miedema's theory.

• 社団法人日本物理学会の論文
• 2004-05-15

著者

• Liu B.

  Department Of Materials Science And Engineering Tsinghua University

• GONG H.

  Department of Materials Science and Engineering, Tsinghua University

• DAI X.

  Department of Materials Science and Engineering, Tsinghua University

• Gong H.

  Department Of Materials Science And Engineering Tsinghua University

• LIU B.

  Department of Chemistry, Hong Kong Baptist University

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