期刊
PHYSICA B-CONDENSED MATTER
卷 407, 期 17, 页码 3617-3621出版社
ELSEVIER
DOI: 10.1016/j.physb.2012.05.038
关键词
Equation of state; Elastic constants; High pressure; Debye temperature; TiN
资金
- Scientific Research Fund of SiChuan Provincial Education Department [09ZDL01]
We have investigated the structural and elastic properties of TiN at high pressures by the first-principles plane wave pseudopotential density functional theory method at applied pressures up to 45.4 GPa. The obtained normalized volume dependence of the resulting pressure is in excellent agreement with the experimental data investigated using synchrotron radial x-ray diffraction (RXRD) under nonhydrostatic compression up to 45.4 GPa in a diamond-anvil cell. Three independent elastic constants at zero pressure and high pressure are calculated. From the obtained elastic constants, the bulk modulus, Young's modulus, shear modulus, acoustic velocity and Debye temperature as a function of the applied pressure are also successfully obtained. (C) 2012 Elsevier B.V. All rights reserved.
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