Modeling environment-dependent atomic-level properties in complex- concentrated alloys

MS Farnell and ZD McClure and S Tripathi and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 156, 114102 (2022).

DOI: 10.1063/5.0076584

Complex-concentrated-alloys (CCAs) are of interest for a range of applications due to a host of desirable properties, including high- temperature strength and tolerance to radiation damage. Their multi- principal component nature results in a vast number of possible atomic environments with the associated variability in chemistry and structure. This atomic-level variability is central to the unique properties of these alloys but makes their modeling challenging. We combine atomistic simulations using many body potentials with machine learning to develop predictive models of various atomic properties of CrFeCoNiCu-based CCAs: relaxed vacancy formation energy, atomic-level cohesive energy, pressure, and volume. A fingerprint of the local atomic environments is obtained combining invariants associated with the local atomic geometry and periodic-table information of the atoms involved. Importantly, all descriptors are based on the unrelaxed atomic structure; thus, they are computationally inexpensive to compute. This enables the incorporation of these models into macroscopic simulations. The models show good accuracy and we explore their ability to extrapolate to compositions and elements not used during training.

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