First Principles Study the Stability and Mechanical Properties of MC (M=Ti, V, Zr, Nb, Hf and Ta) Compounds
The first principles calculations based on density functional theory (DFT) which was implemented in CASTEP code were adopted to investigate the stability, elastic constants, chemical bonding, Debye temperature and hardness of MC (M=Ti, V, Zr,Nb, Hf and Ta) compounds.The cohesive energy and formation enthalpy of these carbides indicate that they are thermodynamically stable structures.The population analysis was used to discuss the chemical bonding of these carbides.The elastic constants and moduli of these compounds were calculated.The results show that the bulk moduli of the carbides of transition metals from the fourth group (TiC, ZrC, HfC) are lower than the fifth group (VC, NbC, TaC).However, the Young”s moduli of the carbides from fourth group are higher than the fifth group.The hardness of compounds was estimated using a semi empirical hardness theory.
Carbides Mechanical properties Chemical bonding First principles Hardness
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
799-814
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）