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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 NiAlâAl ; Ë 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 ââformationââ 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 0â2V Ni NiAl; Ë 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 Ë S neglected in the calculation would favor reaction 2 so
Physical Review B – American Physical Society (APS)
Published: Jul 1, 1999
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