A new proximate structure for the APB (111) in L12 compounds

SCRIPTA MATERIALIA

卷:182

Article

Vamsi, K. V.¹  Pollock, Tresa M.¹ 

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

关键词: Antiphase boundaries;    Superalloys;    Density functional theory;    High-throughput calculations;    Planar faults energies;   

DOI  :  10.1016/j.scriptamat.2020.02.038

来源: Elsevier

【 摘 要 】

A new approach which involves a diffuse multi-layer fault model coupled with a cluster approach to statistical mechanics (CASM) infrastructure has been developed to identify the proximate structure for the antiphase boundary (APB) on {111} planes in L1(2). We report a new structure, 'gamma(a)'' which approximates the bonding environment of an APB better than a previously reported structure, 'omega'. Density functional theory calculations were employed to predict the APB energies from structural energies of gamma(a)' and L1(2) and were validated against estimations from supercell methods for several binary compounds. The implications of the discovery of the gamma(a)' are discussed. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

Free