Second-moment interatomic potential for Al, Ni and Ni-Al alloys, and molecular dynamics application

被引:40
作者
Papanicolaou, NI
Chamati, H
Evangelakis, GA
Papaconstantopoulos, DA
机构
[1] Univ Ioannina, Dept Phys, Div Solid State, GR-45110 Ioannina, Greece
[2] USN, Res Lab, Ctr Comp Mat Sci, Washington, DC 20375 USA
关键词
interatomic potentials; elastic constants; molecular-dynamics simulations; thermal expansion; vibrations; phonons; aluminum; nickel; nickel-aluminum alloys;
D O I
10.1016/S0927-0256(02)00445-7
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present an interatomic potential for Al, Ni and Ni-Al ordered alloys within the second-moment approximation of the tight-binding theory. The potential was obtained by fitting to the total energy of these materials computed by first-principles augmented-plane-wave calculations as a function of the volume. The scheme was validated by calculating the bulk modulus and the elastic constants of the pure metals and alloys that were found to be in fair agreement with the experimental measurements. In addition, we performed molecular-dynamics simulations and we obtained the thermal expansion coefficient, the temperature dependence of the atomic mean-square displacements and the phonon density of states of the compounds. Despite the simplicity of the model, we found satisfactory agreement with the available experimental data. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:191 / 198
页数:8
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