First-principles study on the lattice stability of elemental Co,Rh,and Ir in the ⅧB group

作     者：TAO Huijina YIN Jian YIN Zhimin ZHANG Chuangfu LI Jie HUANG Boyun TAO Huijina, b, c, YIN Jianc, YIN Zhimina, c, ZHANG Chuangfub, LI Jieb, and HUANG Boyunc a School of Materials Science and Engineering, Central South University, Changsha 410083, China b School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China c Key Lab of Nonferrous Materials Science and Engineering, Ministry of Education of China, Central South University, Changsha 410083, China

作者机构：School of Materials Science and Engineering Central South University Changsha 410083 China School of Metallurgical Science and Engineering Central South University Changsha 410083 China Key Lab of Nonferrous Materials Science and Engineering Ministry of Education of China Central South University Changsha 410083 China 

出 版 物：《Rare Metals》 (稀有金属（英文版）)

年 卷 期：2009年第28卷第3期

页      面：212-220页

核心收录：

学科分类：07[理学] 0806[工学-冶金工程] 08[工学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by the Doctoral Discipline Foundation of the Ministry of Education of China (No. 20070533118) the National Natural Science Foundation of China (No. 50871124) the Postdoctoral Foundation of Central South University 

主　　题：Co Rh Ir lattice stability plane wave pseudopotential method generalized gradient approximation 

摘      要：Lattice constants, total energies, and densities of state of transition metals Co, Rh, and Ir in the VⅢB group with different crystalline structures were calculated via generalized gradient approximation （GGA） of the total energy plane wave pseudopotential method in first-principles. The lattice stabilities of Rh and Ir are ΔG^ bcc-hcp 〉 Δ G^fcc-hcp 〉 0, agreeing well with those of the projector augmented wave method in first-principles and the CALPHAD method in spite of elemental Co. Analyses of the electronic structures to lattice stability show that crystalline Rh and Ir with fcc structures have the obvious characteristic of a stable phase, agreeing with the results of total energy calculations. Analyses of atomic populations show that the transition rate of electrons from the s state to the p or d state for hcp, fcc, and bcc crystals of Co and Rh increases with the elemental period number to form a stronger cohesion, a higher cohesive energy, or a more stable lattice between atoms in heavier metals.