252 citations · 749 across the 16 of their papers we have counts for
9 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…
Pseudoelastic deformation in Mo-based refractory multi-principal element alloys
Aayush Sharma, Prashant Singh, Tanner Kirk +5
Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principalelement alloys. We present phase…
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…
3D Deep Learning with voxelized atomic configurations for modeling atomistic potentials in complex solid-solution alloys
Rahul Singh, Aayush Sharma, Onur Rauf Bingol +4
The need for advanced materials has led to the development of complex, multi-component alloys or solid-solution alloys. These materials have shown exceptional properties like stren…
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…
Enhanced stability of 2D organic-inorganic halide perovskites by doping and heterostructure engineering
Rahul Singh, Prashant Singh, Ganesh Balasubramanian
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The red…
Tuning phase-stability and short-range order through Al-doping in (CoCrFeMn)100-xAlx high entropy alloys
Prashant Singh, Amalraj Marshal, Andrei V. Smirnov +4
For (CoCrFeMn)Al high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 x 20 at.%). From first-principles theory, the Al-…
Design of high-strength refractory complex solid-solution alloys
Prashant Singh, Aayush Sharma, Andrei V. Smirnov +4
Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-soluti…