252 citations · 749 across the 16 of their papers we have counts for
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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…
Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering
Rahul Singh, Prashant Singh, Ganesh Balasubramanian
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability.…
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-…