Structure and dynamics of Ti-Al-H compounds in Ti-doped NaAlH4

Molecular Simulation

Volumn 34, Issue 2, 2008, Pages 201-210

  Dathara, G K P ^a   Mainardi, D S ^a  

^a LOUISIANA TECH UNIVERSITY   (United States)

Author keywords

Diffusion; Dopant; Metal hydrides; Sodium alanate; Titanium

Indexed keywords

ALUMINUM; ARSENIC COMPOUNDS; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; DYNAMICS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SODIUM;

DIFFUSION; DOPANT; DOPANT EFFECTS; INTERSTITIAL SITES; LATTICE SITES; MD SIMULATIONS; METAL HYDRIDES; PERIODIC DENSITY; PLANE-WAVE BASIS; SODIUM ALANATE; STRUCTURE AND DYNAMICS; SURFACE MODELING; TEMPERATURE INCREASE; TITANIUM;

TITANIUM COMPOUNDS;

EID: 46049117478     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020801930596     Document Type: Conference Paper

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