期刊
PHYSICAL REVIEW LETTERS
卷 100, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.196403
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First-principles theory was used to investigate the roles of bond topology and covalency in the phase stability and elastic strength of 5d transition-metal diborides, focusing on elements (M=W, Re, Os) that have among the lowest compressibilities of all metals. Among the phases studied, the ReB2-type structure exhibits the largest incompressibility (c axis), comparable to that of diamond. This ReB2 structure is predicted to be the ground-state phase for WB2 and a pressure-induced phase (above 2.5 GPa) for OsB2. Both strong covalency and a zigzag topology of interconnected bonds underlie these ultraincompressibilities. Interestingly, the Vickers hardness of WB2 is estimated to be similar to that of superhard ReB2.
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