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Diffusion mechanisms of vacancy and doped Si in Al3Ti from first-principles calculations

✍ Scribed by Guoliang Zhu; Yongbing Dai; Da Shu; Yanping Xiao; Yongxiang Yang; Jun Wang; Baode Sun; Rob Boom

Book ID
116574986
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
484 KB
Volume
19
Category
Article
ISSN
0966-9795

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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