原子与分子物理学报2013，Vol.30Issue(3)：493-501,9.DOI:10.3969/j.issn.1000-0364.2013.03.025
YPd3X(X=B,C)晶体结构、弹性性质与电子结构的第一性原理研究
First-principles study on the crystal structures, elastic modulus and electronic structures of YPd3X(X=B,C)
摘要
Abstract
The crystal structures,elastic parameters,electronic structures and bonding characteristics of the ternary borides or carbides of transition metals YPd3X(X=B,C) have been investigated by first-principles method within the generalized gradient approximation (GGA) and GGA+U.The calculated lattice parameters and bulk modulus are in good agreement with the reported experimental data.The calculated elastic parameters of YPd3X(X=B,C) indicate that the hardness of YPd3B is larger than YPd3C.Meanwhile,the calculated instability thresholds of pressure of YPd3 B and YPd3 C are,respectively,close to 16.5GPa and 23GPa according to the standard of crystal mechanically stability.Based on Pugh empirical relationship,it can be found that the compounds of YPd3X(X=B,C) are of ductile materials and YPd3B is little more ductile than YPd3 C.The analyses of the band structure tell us that YPd3B and YPd3 C both have metal properties and their abilities of conduct electricity are almost equal to each other.At last,the analyses of the density of states and Milliken charge distribution show that the covalent bond is formed between X and Pd and the ionic bond is formed between Y and Pd3 X while the energy difference of chemical bond is the underlying reason for the elastic parameters having diversity of YPd3 X(X=B,C).In a word,the involved results of the study provide a theoretical basis for the design and application of electromechanical materials YPd3X(X=B,C).关键词
材料/YPd3X(X=B,C)/第一性原理/电子结构/弹性模量Key words
material/ YPd3 X(X=B,C)/ first principles/ electronic properties/ elastic modulus分类
数理科学引用本文复制引用
冒晓莉,杨镇博,张加宏,葛益娴..YPd3X(X=B,C)晶体结构、弹性性质与电子结构的第一性原理研究[J].原子与分子物理学报,2013,30(3):493-501,9.基金项目
国家自然科学基金(11103089) （11103089）
江苏省自然科学基金(BK2012460) （BK2012460）
江苏省高校自然科学研究面上项目(12KJB510011) （12KJB510011）
