Theoretical Study of the Elastic and the Thermodynamic Properties of Re2C under High Pressure

被引：4

作者：

Lei, Hui-Ru ^{[1
]}

Zhang, Li-Hong ^{[1
]}

Li, Xu ^{[1
]}

Gao, Xiao-Zhen ^{[1
]}

Li, Jing ^{[1
]}

机构：

[1] Shanxi Inst Technol, Dept Basic Subjects Teaching, Yangquan 045000, Peoples R China

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2019年 / 74卷 / 11期

关键词：

Elastic properties; Thermodynamic properties; High pressure; Re2C; TRANSITION; 1ST-PRINCIPLES; CONSTANTS; RHENIUM; CRYSTALS; HARDNESS; PHASE;

D O I：

10.3938/jkps.74.1004

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural properties of Re2C in anti-MoS2 and anti-ReB2 structures have been investigated by using the pseudopotential plane wave methods based on the density functional theory. The anti-ReB2 structure is found to be more stable than the anti-MoS2 structure. In particular, for the first time, we have studied the elastic properties of Re2C in the anti-ReB2 structure under high pressure. The ductile-brittle behavior and Vickers hardness for the anti-ReB2 structure are also been analyzed. In addition, the Debye temperature, heat capacity and thermal expansion coefficient are discussed by using the quasiharmonic Debye model method.

引用

页码：1004 / 1010

页数：7

共 34 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].

ANDERSON, OL .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (07) :909-&

[2]

[Anonymous], 1983, Elastic Constants and Elastic Moduli of Metals and Insulators

[3]

[Anonymous], 1972, Thermodynamics of Crystals

[4] SECOND-ORDER ELASTIC CONSTANTS OF A SOLID UNDER STRESS [J].

BARRON, THK ;

KLEIN, ML .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1965, 85 (545P) :523-&

[5] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS [J].

BIRCH, F .

PHYSICAL REVIEW, 1947, 71 (11) :809-824

[6] GIBBS:: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model [J].

Blanco, MA ;

Francisco, E ;

Luaña, V .

COMPUTER PHYSICS COMMUNICATIONS, 2004, 158 (01) :57-72

[7]

Born M., 1954, DYNAMICAL THEORY CRY

[8] Pseudo-potential calculations of structural and elastic properties of spinel oxides ZnX2O4 (X = Al, Ga, In) under pressure effect [J].

Bouhemadou, A. ;

Khenata, R. .

PHYSICS LETTERS A, 2006, 360 (02) :339-343

[9] Synthesis of Binary Transition Metal Nitrides, Carbides and Borides from the Elements in the Laser-Heated Diamond Anvil Cell and Their Structure-Property Relations [J].

Friedrich, Alexandra ;

Winkler, Bjoern ;

Juarez-Arellano, Erick A. ;

Bayarjargal, Lkhamsuren .

MATERIALS, 2011, 4 (10) :1648-1692

[10] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

← 1 2 3 4 →