2020/01/19 by Anirudh Raju Natarajan, Anton Van der Ven, Natarajan, Anirudh Raju +1
Engineering · Physics and Astronomy · #Advanced Materials Characterization Techniques #FOS: Physical sciences #High Entropy Alloys Studies #High-Temperature Coating Behaviors #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2001.06912
arxiv created 2020/01/19 · openalex publication_date 2020/01/19 · arxiv updated 2020/01/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We introduce the notion of a "configurationally-resolved planar fault" (CRPF) energy and extend the cluster expansion method from alloy theory to express the CRPF as a function of chemical occupation variables of sites surrounding the fault. We apply the approach to explore the composition and temperature dependence of the unstable stacking fault energy (USF) in binary Mo-Nb alloys. First-principles calculations are used to parameterize a formation energy and CRPF cluster expansion. Monte Carlo simulations show that the distribution of USF energies is significantly affected by chemical composition and temperature. The formalism can be applied to any multicomponent alloy and will enable the development of rigorous models for deformation mechanisms in high-entropy alloys.