First principles calculations of thermal equations of state and thermodynamical properties of MgH2 at finite temperatures

Computational Materials Science

Volumn 42, Issue 3, 2008, Pages 510-516

  Kelkar, Tuhina ^a   Kanhere, D G ^b   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b UNIVERSITY OF PUNE   (India)

Author keywords

Equation of state; Hydrogen storage; Lattice dynamics; Magnesium hydride; Thermodynamic properties

Indexed keywords

DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; HYDROGEN STORAGE; PARAMETER ESTIMATION; PHONONS; THERMODYNAMIC PROPERTIES;

EQUILIBRIUM CELL VOLUME; FINITE TEMPERATURES; MAGNESIUM HYDRIDE; THERMAL EQUATIONS;

MAGNESIUM COMPOUNDS;

EID: 42049089957     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.08.014     Document Type: Article

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