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• W2078630051 abstract "The stabilities, mechanical properties and electronic structures of osmium boride (OsB), carbide (OsC) and nitride (OsN), in the tungsten carbide (WC), rocksalt (NaCl), cesium chloride (CsCl) and zinc blende (ZnS) structures respectively, are systematically predicted by calculations from first-principles. Only four phases, namely, OsB(WC), OsB(CsCl), OsC(WC), and OsC(ZnS), are mechanically stable, and none is a superhard compound, contrary to previous speculation. Most importantly, we find that the changing trends of bulk modulus and shear modulus are completely different for OsB, OsC and OsN in same hexagonal WC structure, which indicates that the underlying sources of hardness and incompressibility are fundamentally different: the former is determined by bonding nature while the latter is closely associated with valence electron density." @default.
• W2078630051 created "2016-06-24" @default.
• W2078630051 creator A5013765598 @default.
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• W2078630051 date "2008-06-01" @default.
• W2078630051 modified "2023-09-25" @default.
• W2078630051 title "Electronic structure and mechanical properties of osmium borides, carbides and nitrides from first principles" @default.
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• W2078630051 doi "https://doi.org/10.1016/j.ssc.2008.04.006" @default.
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