Vibrational and thermodynamic properties of -HMX: A first-principles investigation

Journal of Chemical Physics

Volumn 134, Issue 20, 2011, Pages

  Wu, Zhongqing ^a   Kalia, Rajiv K ^a   Nakano, Aiichiro ^a   Vashishta, Priya ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT CONDITIONS; EQUATION OF STATE; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FIRST-PRINCIPLES INVESTIGATIONS; GENERALIZED GRADIENT APPROXIMATIONS; REASONABLE ACCURACY; ROOM TEMPERATURE; THERMAL EXPANSION COEFFICIENTS; VAN DER WAALS;

CALCULATIONS; ELASTIC MODULI; EQUATIONS OF STATE; LATTICE VIBRATIONS; LOCAL DENSITY APPROXIMATION; MOLECULAR CRYSTALS; PHONONS; SPECIFIC HEAT; THERMODYNAMICS; VAN DER WAALS FORCES;

THERMAL EXPANSION;

EID: 79958139421     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3587135     Document Type: Article

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