Open AccessFirst principles studies of low-compressibility of transition-metal compounds OsB2 and OsO2
Author(s) -
Yongcheng Liang,
Wei Guo,
Fang Zhong
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.4847
Subject(s) - pseudopotential , materials science , compressibility , density functional theory , bulk modulus , rutile , phase transition , transition metal , fluorite , valence (chemistry) , valence electron , metal , chemical physics , condensed matter physics , thermodynamics , electron , computational chemistry , composite material , chemical engineering , chemistry , metallurgy , physics , organic chemistry , quantum mechanics , catalysis , biochemistry , engineering
By the first principles plane-wave pseudopotential calculations based on the density functional theory, we studied the equations of states and structural properties of transition metal compounds OsB2 and OsO2 and the possible high pressure phase transitions of OsO2. Three (rutile, pyrite and fluorite) phases of OsO2 are studied under high pressure. The calculated results support the opinion that OsB2 and the fluorite phase of OsO2 should be potential ultralow-compressible hard materials. The microscopic mechanism of large bulk modulus and high hardness can be understood from the calculated electronic structures. It is therefore suggested that incorporating light elements (boron, oxygen, carbon or nitrogen) into transition metals with high valence electron densities is possibly a new way to prepare superhard materials.