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First-principles study of vacancy formation and migration energies in tantalum

โœ Scribed by Satta, Alessandra; Willaime, F.; de Gironcoli, Stefano


Book ID
120621705
Publisher
The American Physical Society
Year
1999
Tongue
English
Weight
70 KB
Volume
60
Category
Article
ISSN
1098-0121

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Using density functional theory calculations in conjunction with the climbing images nudged elastic band method, we studied the vacancy formation and migration in clean and Re-doped Ni 3 Al. Both the chemical potential of the species and the magnetic effect are considered to determine the vacancy fo