Phonon dispersions and elastic constants of disordered Pd-Ni alloys

被引：10

作者：

Kart, SÖ

Tomak, M

Çagin, T

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

[2] Pamukkale Univ, Dept Phys, Denizli, Turkey

[3] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77845 USA

来源：

PHYSICA B-CONDENSED MATTER | 2005年 / 355卷 / 1-4期

关键词：

molecular dynamics; Sutton-Chen potential; transition metals; disordered alloys; phonon dispersion relations; elastic constants;

D O I：

10.1016/j.physb.2004.11.066

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Phonon frequencies of Pd-Ni alloys are calculated by molecular dynamics (MD) simulation. Lattice dynamical properties computed from Sutton-Chen (SC) and quantum Sutton-Chen (Q-SC) potentials as a function of temperature are compared with each other. We present all interatomic force constants up to the 8th nearest-neighbor shell obtained by using the calculated potential. Elastic constants evaluated by two methods are consistent with each other. The transferability of the potential is also tested. The results are in good agreement with experimental data and other calculations. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：382 / 391

页数：10

共 63 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].