重庆理工大学学报（自然科学版）2016，Vol.30Issue(4)：46-52,7.DOI:10.3969/j.issn.1674-8425(z).2016.04.009
C-Ce系化合物相结构稳定性的第一性原理研究
The First-Principle Study on Phase Stability of C-Ce Intermetallic Compounds
摘要
Abstract
The crystal structure of CCe,C2 Ce,C3 Ce2 3 were geometry optimized by using the first-principle method. On this basis,their enthalpy of formation,cohesive energy,electronic structure, elastic properties and Debye temperature were calculated and analyzed. The calculated results of enthalpy of formation and cohesive energy indicate that all of them have the negative enthalpy of formation and cohesive energy,while C3 Ce2 have the strongest compound forming ability,of which the enthalpy of formation is - 0. 858 7 eV/ atom,the cohesive energy is - 6. 999 0 eV/ atom,and the Debye temperature is 376 K. The analysis of electronic structure shows that the structural stability of C3 Ce2 is best,duing to that the bonding electrons of C3 Ce2 have a obvious C(2s),C(2p)and Ce (5p),Ce(5d)hybridization,which means a strong covalence. Bulx modulus(B),Young’s modulus (E),Poisson’s ratio(ν),hardness of theory(Hν)can give the information that C2 Ce didn’t meet the mechanical stability conditions,and CCe is ductile and anisotropic,while C3 Ce2 presents slight brittleness and isotropic,and theory hardness of C3 Ce2 is greater than CCe,which means C3 Ce2 has a better mechanical stability.关键词
C-Ce系化合物/第一性原理/结构稳定性Key words
C-Ce compound/the first-principle method/phase stability分类
化学化工引用本文复制引用
王兰兰,黄福祥,高恩强,阮海光,陈志谦..C-Ce系化合物相结构稳定性的第一性原理研究[J].重庆理工大学学报（自然科学版）,2016,30(4):46-52,7.基金项目
重庆市科技攻关计划项目 （）
