文献类型：期刊文章

作　　者：史耀君[1,2] 杜宇雷[1,2] 陈光[1,2]

机构地区：[1]南京理工大学材料科学与工程学院材料评价与设计教育部工程研究中心,南京210094 [2]江苏省(丹阳)高性能合金材料研究院,丹阳212300

出　　处：《Transactions of Nonferrous Metals Society of China》

基　　金：Project(2011CB605504) supported by the National Basic Research Program of China;Project(50871054) supported by the National Natural Science Foundation of China;Project(20093219110035) supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China

年　　份：2012

卷　　号：22

期　　号：3

起止页码：654-660

语　　种：中文

收录情况：AJ、CAS、CSA、CSA-PROQEUST、CSCD、CSCD2011_2012、EBSCO、EI、IC、INSPEC、JST、SCI(收录号：WOS:000302864800026)、SCI-EXPANDED(收录号：WOS:000302864800026)、SCIE、SCOPUS、WOS、ZGKJHX、普通刊

摘　　要：The first-principle calculations were performed to investigate the structural,mechanical,electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2（CsCl） structure.The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713-,which is in better agreement with experimental data than local spin density approximation.The negative energy of formation implies that CeAg with B2 structure is thermodynamically stable phase.The greater separation between the d bands of Ce and Ag results in weaker bond hybridization of Ce d—Ag d,which prevents formation of directional covalent bonding.The three independent elastic constants（C11,C12 and C44） are derived and the bulk modulus,shear modulus,elastic modulus,anisotropy factor,and Poisson ratio are determined to be 57.6 GPa,15.8 GPa,43.4 GPa,3.15 and 0.374,respectively.The elastic constants meet all the mechanical stability criteria.The value of Pugh＇s criterion is 3.65.The ductility of CeAg is predicted if Pugh＇s criterion is greater than 1.75.Furthermore,the variations of volume,bulk modulus,heat capacity,and thermal expansion coefficient with temperature and/or pressure were calculated and discussed.

关 键 词：CeAg  FIRST-PRINCIPLE elastic constant  thermodynamic property  

分 类 号：TG111]