Global Structural Optimization of Tungsten Borides
نویسندگان
چکیده
منابع مشابه
Structure of superhard tungsten tetraboride: a missing link between MB2 and MB12 higher borides.
Superhard metals are of interest as possible replacements with enhanced properties over the metal carbides commonly used in cutting, drilling, and wear-resistant tooling. Of the superhard metals, the highest boride of tungsten--often referred to as WB4 and sometimes as W(1-x)B3--is one of the most promising candidates. The structure of this boride, however, has never been fully resolved, despit...
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The phase stability and mechanical properties of tungsten borides W(2)B, WB, WB(2), W(2)B(5) and WB(4) were extensively studied by first-principles calculations within density functional theory. The thermodynamic and mechanical stabilities were examined. Our calculations on the enthalpy-pressure relationship and convex hulls have demonstrated that at zero pressure, the experimentally observed W...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2013
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.110.136403