First-principles calculations of phase transition and bulk modulus of PtC

被引：14

作者：

Sun, X. W. ^{[1
,2
]}

Zeng, Z. Y. ^{[2
]}

Song, T. ^{[1
]}

Fu, Z. J. ^{[2
]}

Kong, B. ^{[2
]}

Chen, Q. F. ^{[2
]}

机构：

[1] Lanzhou Jiaotong Univ, Sch Math & Phys, Lanzhou 730070, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 496卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

EQUATION-OF-STATE; HIGH-PRESSURE; COHESIVE PROPERTIES; PLATINUM CARBIDE; BAND-STRUCTURE; NITRIDES; SOLIDS; SPECTROSCOPY; ENTROPY; MODEL;

D O I：

10.1016/j.cplett.2010.07.025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles plane-wave pseudopotential density functional theory method with the ultrasoft pseudopotential scheme in the frame of the GGA correction is performed to calculate the phase transition and the bulk modulus of the PtC. The phase transition from zinc-blende structure to rock-salt structure occurs at the pressure of 475 kbar. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of cell volume and lattice constant on temperature at 0 pressure, the isothermal bulk modulus and its pressure derivative on pressure along the isotherms 0, 500, 1000, 1500, 2000, and 2500 K. are also successfully obtained. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：64 / 67

页数：4

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