Mechanical properties and chemical bonding characteristics of WC and W2C compounds
(0) 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 Young”s 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.
Inorganic compounds Anisotropy Mechanical properties Chemical bonding
YangZhen Liu YeHua Jiang Rong Zhou Jing Feng
Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming,65 School of Engineering and Applied Science,Harvard University,Cambridge,MA,02138,USA
国内会议
苏州
英文
879-897
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）