Thermodynamic properties of magnesium oxide: A comparison of ab initio and empirical models

Physica Scripta

Volumn 85, Issue 4, 2012, Pages

  Song, Ting ^a   Sun, Xiao Wei ^a,b   Liu, Zi Jiang ^c   Kong, Bo ^b   Quan, Wei Long ^a,b   Fu, Zhi Jian ^b   Li, Jian Feng ^a   Tian, Jun Hong ^a  

^a LANZHOU JIAOTONG UNIVERSITY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

^c LANZHOU CITY UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); BREATHING SHELL MODEL; COMPRESSION EFFECTS; DFT CALCULATION; EMPIRICAL MODEL; EXPERIMENTAL DATA; EXTENDED PRESSURES; EXTREME CONDITIONS; ISOTHERMAL BULK MODULUS; MD SIMULATION; MGO; MOLECULAR DYNAMICS SIMULATIONS; PHONONIC EFFECTS; PRESSURE DERIVATIVES; PRESSURE-VOLUME EQUATION OF STATE; REPULSION INTERACTIONS; SHELL MODELS; THEORETICAL RESULT; THERMAL EXPANSIVITY; THERMODYNAMIC BEHAVIORS; VOLUME THERMAL EXPANSIONS;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ISOTHERMS; MAGNESIUM; MOLECULAR DYNAMICS; TEMPERATURE;

COMPUTER SIMULATION;

EID: 84863343700     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/85/04/045702     Document Type: Article

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