Effects of pressure and temperature on the isothermal bulk modulus of CaO

被引：9

作者：

Song, T. ^{[1
]}

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

Wang, R. F. ^{[2
]}

Lu, H. W. ^{[1
]}

Tian, J. H. ^{[1
]}

Guo, P. ^{[1
]}

机构：

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

[2] Lanzhou Jiaotong Univ, Sch Automat & Elect Engn, Lanzhou 730070, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 02期

关键词：

Molecular dynamics simulation; Isothermal bulk modulus; CaO; EQUATION-OF-STATE; ISOBARIC VOLUME EXPANSION; MOLECULAR-DYNAMICS; ELASTIC-MODULI; THERMODYNAMIC PROPERTIES; DEPENDENCE; MODEL; MGO; SIMULATIONS; CONSTANTS;

D O I：

10.1016/j.physb.2010.10.071

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Molecular dynamics (MD) simulations have been performed to investigate the effects of pressure and temperature on the isothermal bulk modulus of CaO using pair-wise interactions that include polarization effects through the shell model (SM). The dependence of isothermal bulk modulus B-T of CaO on the compression ratio V/V-o and pressure P have been obtained from MD runs at T=300 K, and compared with the available experimental data and other theoretical results. A good agreement between theory and experiment is obtained. Meanwhile, B-T dependence on temperature Tat zero pressure is investigated. At extended pressure and temperature ranges, SM-MD method has also been carried out for predicting the P-V-T equation of state and isothermal bulk modulus at different temperatures along the isotherms 0, 1000, 2000, 3000, and 4000 K, and at different pressures along the isobars 5, 15, 30, 40, and 50 GPa for CaO, respectively. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：293 / 296

页数：4

共 43 条

[31] An equation of state applied to solid up to 1 TPa [J].

Roy, SB ;

Roy, PB .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (50) :10375-10391

[32] HIGHER-ORDER ELASTIC-CONSTANTS AND THERMOELASTIC PROPERTIES OF IONIC SOLIDS [J].

SHANKER, J ;

BHENDE, WN .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1986, 136 (01) :11-30

[33]

SHERRY AM, 1991, INDIAN J PURE AP PHY, V29, P612

[34] Temperature dependence of elastic moduli and isobaric volume expansion of ionic solids [J].

Singh, BP ;

Chandra, H .

PHYSICA B-CONDENSED MATTER, 2005, 358 (1-4) :1-6

[35] A simple approach to analyse the thermal expansion in minerals under the effect of high temperature [J].

Singh, KY ;

Gupta, BRK .

PHYSICA B-CONDENSED MATTER, 2003, 334 (3-4) :266-271

[36] Analysis of thermoelastic constants of solids and minerals at high temperatures [J].

Srivastava, S. K. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2006, 67 (11) :2275-2281

[37] The high-pressure melting curve of CaO [J].

Sun, X. W. ;

Song, T. ;

Chu, Y. D. ;

Liu, Z. J. ;

Zhang, Z. R. ;

Chen, Q. F. .

SOLID STATE COMMUNICATIONS, 2010, 150 (37-38) :1785-1788

[38] Shell and breathing shell model calculations for isothermal bulk modulus in MgO at high pressures and temperatures [J].

Sun, X. W. ;

Chu, Y. D. ;

Liu, Z. J. ;

Song, T. ;

Guo, P. ;

Chen, Q. F. .

MATERIALS CHEMISTRY AND PHYSICS, 2009, 116 (01) :34-40

[39] Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures [J].

Sun, Xiaowei ;

Liu, Zijiang ;

Chen, Qifeng ;

Chu, Yandong ;

Wang, Chengwei .

PHYSICS LETTERS A, 2006, 360 (02) :362-366

[40] Systematics of elasticity:: Ab initio study in B1-type alkaline earth oxides [J].

Tsuchiya, T ;

Kawamura, K .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (22) :10086-10093

← 1 2 3 4 5 →