First-principles study on the lattice stability of elemental Co,Rh,and Ir in the ⅧB group
来源期刊：Rare Metals2009年第3期
论文作者：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 , China b School of Metallurgical Science and Engineering, Central South University, Changsha , China c Key Lab of Nonferrous Materials Science and Engineering, Ministry of Education of China, Central South University, Changsha , China
文章页码：212 - 220
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 Gfcc-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.
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
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 Gfcc-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.
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