Ab initio and molecular dynamics studies of solid β-HMX: Effects of hydrostatic pressure and high temperature

Molecular Simulation

Volumn 36, Issue 9, 2010, Pages 670-681

  Cui, Hong Ling ^a,b   Ji, Guang Fu ^a,c   Zhao, Ji Jun ^c,d   Zhao, Feng ^a   Chen, Xiang Rong ^b   Zhang, Qing Ming ^c   Wei, Dong Qing ^c,e  

^a RESEARCH CENTER OF LASER FUSION   (China)

^b SICHUAN UNIVERSITY   (China)

^c BEIJING INSTITUTE OF TECHNOLOGY   (China)

^d DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^e SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

HMX; density functional theory; hydrostatic pressure and high temperature; molecular dynamics

Indexed keywords

AB INITIO; BAND GAPS; CLASSICAL MOLECULAR DYNAMICS; DENSITY FUNCTIONALS; DENSITY OF STATE; ELECTRONIC BAND STRUCTURE; ENERGETIC MATERIAL; EXPERIMENTAL DATA; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HIGH TEMPERATURE; MD SIMULATION; PRESSURE INCREASE; STRUCTURE AND PHYSICAL PROPERTIES; TEMPERATURE RANGE; THERMAL EXPANSION COEFFICIENTS;

DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRONIC PROPERTIES; HYDRAULICS; HYDRODYNAMICS; HYDROSTATIC PRESSURE; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; PHASE TRANSITIONS; PRASEODYMIUM COMPOUNDS; PRESSURE EFFECTS; THERMAL EXPANSION;

CRYSTAL STRUCTURE;

EID: 77955898508     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927021003720520     Document Type: Article

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