Evaluation of vacancy formation energy for BCC-, FCC-, and HCP-metals using density functional theory

OBRABOTKAMETALLOV MATERIAL SCIENCE Vol. 25 No. 2 2023 Conflicts of Interest The authors declare no conflict of interest.  2023 The Authors. Published by Novosibirsk State Technical University. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0). E n d o f t h e t a b . 3 No. Metal Lattice PBE MGGAC rMGGAC LDA [8] PBE [8] PW91 [8] PAS [7] 22 Mo 2.81 3.5 3.67 2.87 2.74 2.56 3.0 23 Cs 0.31 0.32 - - - - - 24 Ta 3.43 4.12 - 2.99 2.82 2.74 - 25 W 3.29 3.79 - 3.48 3.31 3.18 4.0 26 Al FCC 0.74 0.7 0.96 0.71 0.65 0.56 0.66 27 Ni 1.51 2.09 2.19 1.68 1.46 1.89 - 28 Cu 1.04 1.77 1.8 1.29 1.09 1.05 1.28 29 Rh 1.64 2.22 2.31 2.02 1.74 1.66 - 30 Pd 1.06 1.74 1.75 1.48 1.21 1.18 1.85 31 Ag 0.03 0.77 0.77 1.05 0.78 0.77 1.11 32 Ir 1.57 2.52 - 1.89 1.62 1.57 1.79 33 Pt 0.67 1.46 - 0.99 0.74 0.72 1.32 34 Au 0.17 1.18 - 0.66 0.41 0.39 0.89 35 Co 1.75 2.58 2.66 2.1 1.8 1.76 1.34 36 Pb - 0.81 - - - - -

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