252 citations · 749 across the 16 of their papers we have counts for
16 papers
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…
Spatiotemporal dynamics in demography-sensitive disease transmission: COVID-19 spread in NY as a case study
Joydeep Munshi, Indranil Roy, Ganesh Balasubramanian
The rapid transmission of the highly contagious novel coronavirus has been represented through several data-guided approaches across targeted geographies, in an attempt to understa…
An Environmentally Stable and Lead-Free Chalcogenide Perovskite
Tushar Gupta, Debjit Ghoshal, Anthony Yoshimura +14
Organic-inorganic halide perovskites are intrinsically unstable when exposed to moisture and/or light. Additionally, the presence of lead in many perovskites raises toxicity concer…
Designing Anisotropic Microstructures with Spectral Density Function
Akshay Iyer, Rabindra Dulal, Yichi Zhang +4
Materials' microstructure strongly influences its performance and is thus a critical aspect in design of functional materials. Previous efforts on microstructure mediated design mo…
Elongated Nano Domains and Molecular Intermixing induced Doping in Organic Photovoltaic Active Layers with Electric Field Treatment
Rabindra Dulal, Akshay Iyer, Umar Farooq Ghumman +5
The effects of the electric-field-assisted annealing on the bulk heterojunction nano-morphology in the P3HT/PCBM active layer of the organic photovoltaic cells (OPVCs) are presente…
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-…
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…
Thermal Conductivity of Suspended Graphene with Defects
Hoda Malekpour, Pankaj Ramnani, Srilok Srinivasan +5
We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. Graphene layers are synthesized using c…
Effects of Substrate Defects on Lipid Bilayer Compression Dynamics
Austin Fergusson, Ravi Kappiyoor, Ganesh Balasubramanian +2
In vivo and in vitro lipid bilayers are commonly supported by subcellular structures, particles, and artificial substrates. Deformation of the underlying structure can lead to larg…