Metastable Phase Selection of an Immiscible Au–W System Studied by ab initio Calculation, Molecular Dynamics Simulation and Ion-Beam Mixing

概要

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With the aid of ab initio calculation, the lattice constants and cohesive energies of some ordered metastable Au–W compounds are calculated and used in deriving an $n$-body Au–W potential under the embedded atom method. On the basis of the proven realistic Au–W potential, molecular dynamics simulations predict the phase selection over the entire composition: the metastable Au100-xWx phase in an fcc structure is more stable than in a bcc structure when $0\leq x\leq 43$, whereas the bcc structure becomes energetically favored when $43<x\leq 100$. The prediction is in good agreement with the results obtained from ion-beam mixing experiments, i.e., the bcc and fcc solid solutions are formed in the W-enriched and Au-enriched sides, respectively.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2004-11-15