First principles study the stability, mechanical and electronic properties of manganese carbides1
The stability, elasticity, hardness and electronic properties of Mn-C binary compounds are investigated by first-principle calculations using the CASTEP.The lattice parameters, cohesive energy and formation enthalpy of each phase are calculated.The chemical bonding of these carbides are interpreted by calculating the density of states and Mulliken analysis.Furthermore, the elastic constants are calculated by the stress-strain method and satisfy the Bom-Huang”s stability criterion, indicating all compounds are mechanically stable.Meanwhile, the Voigt-Reuss-Hill approximation is applied to estimate the mechanical moduli.Besides, the mechanical anisotropy of these compounds is studied by the anisotropic indexes and plotting 3D surface contour of Young”s modulus.A theoretical method proposed by Tian et al.is used to evaluate the hardness of these crystals.Moreover, the sound velocity and Debye temperatures of Mn-C phases are also calculated in this paper.
Carbides First-principles calculation Elastic properties Anisotropy Electronic properties
XiaoYu Chong YeHua Jiang Rong Zhou Jing Feng
Faculty of Material Science and Engineering,Kunming University of Science and Technology,Kunming 650 School of Engineering and Applied Science,Harvard University,Cambridge,MA 02138,USA
国内会议
苏州
英文
829-847
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）