Bl结构WC和MoC晶体静态性质的LMTO-ASA研究

Abstract

【中文摘要】 本文用LMTO-ASA方法和局域密度泛函理论,从第一原理计算了BI结构的WC和MoC晶体的总能-体积曲线.由此求得WC和MoC晶体的平衡晶格常数分别为0.420nm和0.416nm,体弹性模量分别为5(±10％)Mbar和4(±10％)Mbar,与已有实验很好符合.结果表明,在总能计算中计及对静库仑相互作用能的Ewald修正,对理论结果有明显的改善. 【英文摘要】 In this paper, the total energy curves of B1-WC and Bl MoC ciystals as a function of relative volume have been calculated by the LMTO ASA me thod based on the local density functional theory obtained from the first principle. The results have been used for the evaluations of the equilibrium lattice constants, which are 0.420 nm and 0.416 nm, and of the bulk moduli, which are 5(±10%) Mbar and 4(±10%) Mbar for WC and MoC crystal respectively. The theoretical results are in good argreement with the available e...