High-throughput approach for estimation of intrinsic barriers in FCC structures for alloy design. (November 2021)

• Record Type: Journal Article
• Authors: Vamsi, K.V.; Charpagne, M.A.; Pollock, T.M.
• Is Part Of: Scripta materialia. Number 204(2021)
• Publication Date: 2021-11
• Subjects: High entropy alloys -- FCC solid solutions -- deformation mechanisms -- twinning induced plasticity -- Transformation induced plasticity -- generalized stacking fault energies; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2021.114126
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: Generalized stacking/planar fault energy (GSFE/GPFE) curves provide the intrinsic energy barriers (IEBs) for plastic deformation in FCC structures. In this study, we propose a new approach for estimation of these IEBs. A strong correlation between the unstable fault energies and shear modulus on the {111} planes is shown for a large set of pure FCC metals. Interestingly, data from the literature also obeys this correlation for a variety of FCC solid solutions. High-throughput estimation of the IEBs combining these correlations with a diffuse multi-layer fault model for stable fault energies is demonstrated for pure FCC metals and FCC (Ni0.5 Co0.5 )1-x Rux (x=0 to 0.5). Additionally, other important descriptors for alloy design, including critical stresses for slip and twinning, were estimated. This new approach opens avenues for the high-throughput design of multi-principal element alloys (MPEAs) based on the propensity for twinning and deformation pathways. Graphical Abstract: Image, graphical abstract