Theoretical investigation on the transition-metal borides with Ta 3B4-type structure: A class of hard and refractory materials

Computational Materials Science

Volumn 50, Issue 4, 2011, Pages 1559-1566

  Miao, Naihua ^a   Sa, Baisheng ^a   Zhou, Jian ^a   Sun, Zhimei ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

Chemical bonding; Density functional theory; Electron localization functions; Electronic structure; Mechanical properties; Transition metal borides

Indexed keywords

BONDING CHARACTER; BULK MODULUS; CAUCHY PRESSURE; CHEMICAL BONDINGS; DENSITY FUNCTIONALS; ELECTRON LOCALIZATION FUNCTION; ELECTRON LOCALIZATION FUNCTIONS; MECHANICALLY STABLE; METAL BORIDE; METALLIC CONDUCTIVITY; POISSON'S RATIO; POLYCRYSTALLINE; SHEAR MODULUS; STRUCTURAL STABILITIES; THEORETICAL INVESTIGATIONS; TOTAL DENSITY OF STATE; TRANSITION-METAL BORIDES; TYPE STRUCTURES; VALENCE ELECTRON; YOUNG'S MODULUS;

BORIDES; CARRIER CONCENTRATION; CHEMICAL BONDS; CHEMICAL STABILITY; CHROMIUM; DEBYE TEMPERATURE; DENSITY (SPECIFIC GRAVITY); DUCTILITY; ELASTIC MODULI; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTRONS; HAFNIUM; MECHANICAL PROPERTIES; METALS; MICROHARDNESS; MOLYBDENUM; NIOBIUM; POISSON RATIO; REFRACTORY MATERIALS; TANTALUM; ZIRCONIUM;

DENSITY FUNCTIONAL THEORY;

EID: 79151485909     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.12.015     Document Type: Conference Paper

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