High volumetric hydrogen density phases of magnesium borohydride at high-pressure: A first-principles study

Chinese Physics B

Volumn 21, Issue 8, 2012, Pages

  Fan, Jing ^a   Bao, Kuo ^a   Duan, De Fang ^a   Wang, Lian Cheng ^a   Liu, Bing Bing ^a   Cui, Tian ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

dynamical stability; hydrogen storage material; metal borohydride; thermodynamic stability

Indexed keywords

AB INITIO; AMBIENT PRESSURES; BOND CHARACTERIZATION; BOROHYDRIDES; DENSITY-FUNCTIONAL CALCULATIONS; DYNAMICAL STABILITY; FIRST-PRINCIPLES STUDY; HIGH PRESSURE; HYDROGEN CONTENTS; HYDROGEN DENSITIES; HYDROGEN STORAGE MATERIALS; LOW PRESSURES; META-STABLE; PHONON DISPERSION CURVES; PRESSURE RANGES;

BAND STRUCTURE; CALCULATIONS; COMPRESSIBILITY; HYDROGEN; HYDROGEN STORAGE; MAGNESIUM; STABILITY; THERMODYNAMIC STABILITY;

DENSITY FUNCTIONAL THEORY;

EID: 84864839629     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/21/8/086104     Document Type: Article

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