Embedded-atom potential for Ni-Al alloy

2018 3rd International Conference on Insulating Materials, Material Application and Electrical Engineering

材料科学;无线电电子学;电工学

Wang, Gang^1 ; Xu, Yishuang^1

Tian Jin College, University of Science and Technology Beijing, Tianjin

301830, China^1

关键词: Cohesive energies;    Cross interactions;    EAM potential;    Embedded atom potentials;    Planar defect;    Stacking fault energies;    Structural stabilities;    Vacancy formation energies;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/452/2/022025/pdf
DOI  :  10.1088/1757-899X/452/2/022025

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

We construct a new embedded-atom potential for Ni-Al system. The lattice constants, cohesive energies, elastic constants, vacancy formation energies, stacking fault energies and equations of state of Ni and Al are included in the fitting process of potentials for pure Ni and pure Al. The cross-interaction potential is fitted to the lattice constants, cohesive energies, elastic constants of Ni3Al and NiAl and the energies of (100) APB and (111) SISF of Ni3Al. The potential accurately reproduces the various physical properties of Ni, Al, Ni3Al and NiAl phases. The results of the new embedded-atom potential and other embedded-atom potentials are compared and discussed in detail.