Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 790-784, Republic of Korea.
J Phys Condens Matter. 2010 May 5;22(17):175702. doi: 10.1088/0953-8984/22/17/175702. Epub 2010 Apr 12.
An interatomic potential for the Fe-Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe-Al binary alloys--structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects--in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe-Al binary alloys is demonstrated.
基于修正的嵌入原子法（MEAM）位势形式，开发了 Fe-Al 二元系统的原子间位势。该位势可以合理地符合实验数据或更高水平的计算，描述 Fe-Al 二元合金的各种基本物理性质——结构、弹性和热力学性质、缺陷形成行为以及缺陷之间的相互作用。该位势适用于各种缺陷形成行为的原子尺度研究，以及对高铝钢和 Fe-Al 二元合金力学性能的影响。
