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Erratum: Atomic defects in the ordered compound B 2-NiAl: A combination of ab initio electron theory and statistical mechanics Phys. Rev. B 59, 6072 (1999)

Erratum: Atomic defects in the ordered compound B 2-NiAl: A combination of ab initio electron... 1 JULY 1999-I ¨ B. Meyer and M. Fahnle S0163-1829 99 10125-5 In our paper we have calculated the effective formation energies for atomic defects in B2-Nix Al1 excitation with the lowest effective formation energy is 2V NiAl→Al ; ˜ E Al 0.88 eV, x. For x 0.5 the defect 1 i.e., the generation of an Al antistructure atom on the i.e., Ni sublattice Al with a simultaneous annihilation of two Ni vacancies (V ), leading to a decrease of the number of structural vacancies with an effective ‘‘formation’’ energy of 0.88 eV and resulting in a shrinkage of the sample with increasing temperature. The excitation with the second-largest effective formation energy is 0→2V Ni NiAl; ˜ E Ni 2.22 eV, 2 i.e., the generation of two Ni vacancies and one Ni antistructure atom triple defect . This mechanism would lead to the creation of new vacancies in addition to the structural vacancies with a formation energy of 2.22 eV and so to an expansion of the sample. Because of the large difference in the effective formation energies we thought it is unlikely that the effective entropies ˜ S neglected in the calculation would favor reaction 2 so http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Erratum: Atomic defects in the ordered compound B 2-NiAl: A combination of ab initio electron theory and statistical mechanics Phys. Rev. B 59, 6072 (1999)

Physical Review B , Volume 60 (1) – Jul 1, 1999

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Publisher
American Physical Society (APS)
Copyright
Copyright © 1999 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.60.717
Publisher site
See Article on Publisher Site

Abstract

1 JULY 1999-I ¨ B. Meyer and M. Fahnle S0163-1829 99 10125-5 In our paper we have calculated the effective formation energies for atomic defects in B2-Nix Al1 excitation with the lowest effective formation energy is 2V NiAl→Al ; ˜ E Al 0.88 eV, x. For x 0.5 the defect 1 i.e., the generation of an Al antistructure atom on the i.e., Ni sublattice Al with a simultaneous annihilation of two Ni vacancies (V ), leading to a decrease of the number of structural vacancies with an effective ‘‘formation’’ energy of 0.88 eV and resulting in a shrinkage of the sample with increasing temperature. The excitation with the second-largest effective formation energy is 0→2V Ni NiAl; ˜ E Ni 2.22 eV, 2 i.e., the generation of two Ni vacancies and one Ni antistructure atom triple defect . This mechanism would lead to the creation of new vacancies in addition to the structural vacancies with a formation energy of 2.22 eV and so to an expansion of the sample. Because of the large difference in the effective formation energies we thought it is unlikely that the effective entropies ˜ S neglected in the calculation would favor reaction 2 so

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jul 1, 1999

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