Atomistic Modeling of Metastable Phase Selection of a Highly Immiscible Ag-W System(Cross-disciplinary Physics and Related Areas of Science and Technology)

概要

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Ab initio calculation is performed for predicting the cohesive energies and lattice constants of some possible metastable compounds in the Ag-W system with the largest positive formation enthalpy among the binary transition metal alloys. The calculated results together with the experimental data are then used in deriving an n-body Ag-W potential under the framework of the embedded atom method. Based on the proven realistic Ag-W potential, molecular dynamics simulations are performed to reveal the metastable phase selection over the entire composition of the system and the results predict that the metastable Ag_<100-x>W_x alloy in an fee structure is more stable than in the bcc structure when 0 ≤c ≤ 57, whereas the bcc structure becomes energetically favored when 57 ≤ x ≤ 100. Interestingly, the prediction is in good agreement with the experimental results.
社団法人日本物理学会の論文
2004-07-15