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First-principles lattice stability of Fe, Ru and Os

  • Hui-jin Tao (陶辉锦)Email author
  • Jian Yin (尹 健)
Article

Abstract

Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice stability of this work is ΔGBCC-HCPGFCC-HCP>0, agreeing well with those of PAW method in the first-principles and CALPHAD method except for BCC-Fe. And the densities of state of HCP-Ru and Os have an obvious character of stable phase, agreeing completely with the results of the total energy calculations. Further analyses of atomic population show that the transition rate of electrons from s to p state for HCP, FCC and BCC crystals increases from Fe to Os, and a stronger cohesion, a higher cohesive energy or a more stable lattice between atoms of heavier metals are formed.

Key words

Fe Ru Os lattice stability first-principles 

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Copyright information

© Central South University Press and Springer-Verlag GmbH 2009

Authors and Affiliations

  1. 1.School of Materials Science and EngineeringCentral South UniversityChangshaChina
  2. 2.School of Metallurgical Science and EngineeringCentral South UniversityChangshaChina
  3. 3.Key Laboratory of Nonferrous Materials Science and Engineering, Ministry of EducationCentral South UniversityChangshaChina

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