A new proximate structure for the APB (111) in L12 compounds. (June 2020)

• Record Type: Journal Article
• Authors: Vamsi, K.V.; Pollock, Tresa M.
• Is Part Of: Scripta materialia. Number 182(2020)
• Page Start: 38
• Page End: 42
• Publication Date: 2020-06
• Subjects: Antiphase boundaries -- Superalloys -- Density functional theory -- High-throughput calculations -- Planar faults energies; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.02.038
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: 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 L12 . We report a new structure, ' γ a ′ ' which approximates the bonding environment of an APB better than a previously reported structure, 'ω'. Density functional theory calculations were employed to predict the APB energies from structural energies of γ a ′ and L12 and were validated against estimations from supercell methods for several binary compounds. The implications of the discovery of the γ a ′ are discussed. Graphical abstract: Image, graphical abstract