Mechanical properties and chemical bonding characteristics of WC and W2C compounds

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  The mechanical properties and chemical bonding features of W-C binary compounds (h-WC, o-W2C, h-W2C and t-W2C) were studied by density functional theory (DFT) using the CASTEP code.It is shown that they are thermodynamically stable identified by the cohesive energy and formation enthalpy of W-C binary compounds.The elastic constants were calculated using the stress-strain method.The Voigt-Reuss-Hill approximation was used to evaluate the moduli.The surface constructions of bulk and Youngs moduli were applied to illustrate the mechanical anisotropy.The population analysis of W-C binary compounds was used to discuss the chemical bonding, which indicate that the combinations of covalent and metallic bonds in these compounds.Moreover, the anisotropic properties of sound velocities for W-C binary compounds were explored.
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