Credentials
Professional Appointments
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2019-present, Staff Scientist, Ames Laboratory, IA USA
2019-2023, Visting Researcher, Texas A&M University, TX, USA
2019-2019, Postdoctoral Fellow, Texas A&M University, TX, USA
2014-2019, Postdoctoral Fellow, Ames Laboratory, IA, USA
Areas of Expertise
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Alloy theory.
Density-Functional theory.
Linear response theory.
Machine Learning.
Data Science.
Molecular Dynamics.
Magnetism.
Semiconductor.
2D Materials.
Research
Research Interests
- My research interest ranges from development to application of Density-Functional Theory and Machine Learning based methods for design and discovery of complex materials including structural materials, magnetic materials, metal alloys, semiconductors, 2D materials.
Patents
- Electrocatalyst for water electrolysis, US Patent App. 16/602,420.
Publications
Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys
Acta Materialia,
2022
Machine-learning enabled thermodynamic model for the design of new rare-earth compounds
Acta Materialia,
2022
Towards Stacking Fault Energy Engineering in FCC High Entropy Alloys
Acta Materialia,
2022
Vacancy formation energies and migration barriers in multi-principal element alloys
Acta Materialia,
2022
Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
Acta Materialia,
2022
Martensitic Transformation in FexMn80−xCo10Cr10 High-Entropy Alloy
Physical Review Letters,
2021
Vacancy-mediated complex phase selection in high entropy alloys
Acta Materialia,
2020
Revealing the Nature of Antiferroquadrupolar Ordering in Cerium Hexaboride: CeB6
Physical Review Letters,
2019
Design of high-strength refractory complex solid-solution alloys
npj Computational Materials,
2018
Band-gap tuning and optical response of two-dimensional SixC1-x : A first-principles real space study of disordered 2D materials
Physical Review B,
2017
Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy
Scientific reports (Nature Publishing Group),
2016
Atomic short-range order and incipient long-range order in high-entropy alloys
Physical Review B,
2015
Layered structures and nanosheets of pyrimidinethiolate coordination polymers
Chemical Communications,
2014
Accurate determination of band gaps within density functional formalism
Physical Review B,
2013
Study of electronic structure of disordered systems
Calcutta University (PhD Thesis),
2012
Effect of donor (I) or acceptor (N) co-doping on Cr doped (ZnTe) 12 clusters
Journal of magnetism and magnetic materials,
2011
Magnetic behaviour of AuFe and NiMo alloys
Pramana (An Indian Journal of Physics),
2011
Pseudoelastic deformation in Mo-based refractory multi-principal element alloys
Acta Materialia,
2021
Metric-driven search for structurally stable inorganic compounds
Acta Materialia,
2021
First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAlx
Acta Materialia,
2020
The effect of chemical disorder on defect formation and migration in disordered max phases
Acta Materialia,
2020
Accelerating computational modeling and design of high-entropy alloys
Nature Computational Science,
2021
Unprecedented generation of 3D heterostructures by mechanochemical disassembly and re-ordering of incommensurate metal chalcogenides
Nature Communications,
2020
Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
Carbon,
2020
Designing order-disorder transformation in high-entropy ferritic steels
Journal of Materials Research,
2021