High-throughput estimation of planar fault energies in A(3)B compounds with L1(2) structure

Vamsi, K V and Karthikeyan, S (2018) High-throughput estimation of planar fault energies in A(3)B compounds with L1(2) structure. In: ACTA MATERIALIA, 145 . pp. 532-542.

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Abstract

Deformation of alloys containing L1(2)-ordered A(3)B precipitates is strongly influenced by planar fault energies of the precipitate. However, accurate data on fault energies is not available for many A(3)B compounds owing to time and cost constraints. In this work, we propose a Diffuse Multi-Layer Fault model that enables high-throughput computational estimation of planar fault energies. The model accounts for the change in stacking and bonding environment of atoms on multiple atomic layers in the vicinity of the fault. The new bonding environment in each layer was compared against that in a library of over 1300 geometrically close packed A(3)B compounds, each with less than 16 atoms in the unit cell, and proximate structures were identified for each atomic layer. Fault energy was expressed in terms of energy of the proximate structures and L1(2). This work enabled the identification of hitherto unknown proximate structures, viz. omega and chi, relevant to antiphase boundary and complex stacking fault on {111} planes. Density functional theory was used to estimate the energy of the proximate structures and to predict fault energies which were compared with results from direct simulations of faults. It was found that the proposed model predicted energies of different superlattice faults in over 40 A(3)B compounds with a high degree of accuracy. The model has no fitting parameters, has a fifteen-fold computational advantage over direct simulation, and is extendable to several novel A(3)B compounds where data is presently lacking. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Item Type:	Journal Article
Publication:	ACTA MATERIALIA
Additional Information:	Copy right fro this article belong to the PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Department/Centre:	Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited:	02 Mar 2018 14:52
Last Modified:	02 Mar 2018 14:52
URI:	http://eprints.iisc.ac.in/id/eprint/59075

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