CONSISTENT ANALYTIC EMBEDDED ATOM POTENTIAL FOR FACE-CENTERED CUBIC METALS AND ALLOYS

• 来源期刊: 材料科学技术(英文版)
• 学科: 物理学
• 年，卷（期）: 2009,（6）
• 页码范围: 835-846
• 页数: 12页
• 分类号: O562
• 语种: 中文

摘要

A consistent empirical embedded-atom potential that includes a long range force was developed for fcc (face-centered cubic) metals and alloys. The proposed potential for pure metals does not require modification of the initial function form when being applied to alloy systems. The potential parameters of this model were determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energies of the pure metals and the heats of solution of the binary alloys via an optimization technique. Parameters for Ag, Al, Au, Cu, Ni, Pd and Pt were obtained. The obtained parameters were used to calculate the bulk modulus, divacancy formation energy, crystal stability, stacking fault energy, vacancy migration energy, and melting point for each pure metal and the heats of formation and lattice constants for binary alloys. The predicted values were in good agreement with experimental results.