101 citations · 191 across the 3 of their papers we have counts for
10 papers · 1 filter
Vacancy formation energies and migration barriers in multi-principal element alloys
Ankit Roy, Prashant Singh, Ganesh Balasubramanian +1
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation…
Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys
Guillermo Vazquez, Prashant Singh, Daniel Sauceda +5
We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high…
Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
Rahul Singh, Prashant Singh, Ganesh Balasubramania
Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent effo…
Neural-networks model for force prediction in multi-principal-element alloys
Rahul Singh, Prashant Singh, Aayush Sharma +6
Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (…
Accelerating computational modeling and design of high-entropy alloys
Rahul Singh, Aayush Sharma, Prashant Singh +2
With huge design spaces for unique chemical and mechanical properties, we remove a roadblock to computational design of {high-entropy alloys} using a metaheuristic hybrid Cuckoo Se…
Twinning-induced pseudoelastic behavior in (MoW)(TaTi)Zr
Aayush Sharma, Valery I. Levitas, Prashant Singh +3
We provide a critical atomistic evidence of pseudoelastic behavior in complex solid-solution BCC Mo-W-Ta-Ti-Zr alloy. Prior to this work, only limited single-crystal BCC solids of…