First-principles investigations of isotope effects in thermodynamic properties of TiX2 (X = H, D, and T) system

Journal of Alloys and Compounds

Volumn 450, Issue 1-2, 2008, Pages 369-374

  Hu, C H ^a   Chen, D M ^a   Wang, Y M ^a   Yang, K ^a  

^a INSTITUTE OF METAL RESEARCH   (China)

Author keywords

Density functional perturbation theory; Isotope effects; Quasiharmonic approximation; Thermodynamic properties

Indexed keywords

DENSITY FUNCTIONAL THEORY; HARMONIC ANALYSIS; ISOTOPES; LATTICE CONSTANTS; PERTURBATION TECHNIQUES; THERMODYNAMIC PROPERTIES;

DENSITY-FUNCTIONAL PERTURBATION THEORY (DFPT); ENERGY CORRECTION; ISOTOPE EFFECTS; QUASIHARMONIC APPROXIMATION; ZERO TEMPERATURE;

TERNARY SYSTEMS;

EID: 37349001699     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2006.10.130     Document Type: Article

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