韧性金属间化合物CeAg的第一性原理计算（英文）
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| Published in | 中国有色金属学报：英文版 Vol. 22; no. 3; pp. 654 - 660 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
2012
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1003-6326 |
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| Bibliography: | CeAg; first-principle; elastic constant; thermodynamic property 43-1239/TG SHI Yao-jun1,2,DU Yu-lei1,2,CHEN Guang1,2 1.Engineering Research Center of Materials Behavior and Design of Ministry of Education,School of Materials Science and Engineering,Nanjing University of Science and Technology,Nanjing 210094,China;2.Jiangsu Institute of Advanced Materials,Danyang 212300,China 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. |
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| ISSN: | 1003-6326 |