A5029673035- Topological Materials and Phenomena
- Rare-earth and actinide compounds
- Boron and Carbon Nanomaterials Research
- Advancements in Battery Materials
- Machine Learning in Materials Science
- Heusler alloys: electronic and magnetic properties
- Titanium Alloys Microstructure and Properties
- Shape Memory Alloy Transformations
- Metallurgical and Alloy Processes
- Advanced Chemical Physics Studies
- Aluminum Alloys Composites Properties
- Inorganic Chemistry and Materials
- Supercapacitor Materials and Fabrication
- Advanced Battery Materials and Technologies
- Quantum and electron transport phenomena
- Physics of Superconductivity and Magnetism
- Advanced Materials Characterization Techniques
- VLSI and Analog Circuit Testing
- 2D Materials and Applications
- Muon and positron interactions and applications
- Hydrogen Storage and Materials
- Advanced Thermoelectric Materials and Devices
- Semiconductor materials and interfaces
- Electrocatalysts for Energy Conversion
- Fault Detection and Control Systems
West Virginia University
2015-2021
University of North Dakota
2018-2019
Instituto Politécnico Nacional
2015-2016
Center for Research and Advanced Studies of the National Polytechnic Institute
2013-2016
Morgantown High School
2016
Instituto de Estudios Avanzados
2016
Université Claude Bernard Lyon 1
2013-2015
Centre National de la Recherche Scientifique
2013-2015
Institut Lumière Matière
2013-2015
Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, wave velocities, Debye temperature, melting and specific heat of several thermodynamically stable crystal structures ${\mathrm{Bi}}_{x}{\mathrm{Sb}}_{1\ensuremath{-}x}$ ($0<x<1$) binaries, which are great interest due to their numerous inherent rich such as thermoelectricity, thermomagnetic cooling, strong spin-orbit coupling (SOC) effects, topological features in electronic...
Intermetallic compounds made of alkali metals and gold have intriguing electronic structural properties that not been extensively explored. We perform a systematic study the phase diagram one binary system belonging to this family, namely NaxAu1−x, using ab initio minima hopping prediction method. discover most stable composition is NaAu2, in agreement with available experimental data. also confirm crystal structures NaAu2 Na2Au, were fully characterized experiments, identify candidate...
Recent experimental realization of long sought Weyl fermions in non-magnetic crystals has greatly motivated condensed matter physicists to search for materials supporting fermions. appear be very promising future electronics, often referred as Weyltronics. Here, by means first-principle calculations, we report a stoichiometric crystal structure BiSb with broken space-inversion symmetry. This is insulating bulk and non-trivial band topology. We observe pressure driven semi-metallic phase...
Semi-conducting alloys BixSb1-x have emerged as a potential candidate for topological insulators and are well known their novel thermoelectric properties. In this work, we present systematic study of the low-energy phases 35 different compositions (0 < x 1) at zero temperature pressure. We explore energy surface function Sb concentration by using ab initio minima hopping structural search method. Even though Bi crystallize in same R3[combining macron]m space group, our calculations indicate...
Significant developments of Li-ion batteries will be necessary to cope with the growing demands in electromobility or home storage (sustainable) electrical energy. A detailed knowledge on microscopic processes during battery cycling increasingly crucial for improvements. Involved phase changes at ambient temperature often involve metastable intermediate states, making both experimental observation and theoretical prediction process pathways difficult. Here we describe an situ high energy...
Intermetallic Li–Al compounds are on the one hand key materials for light-weight engineering, and other hand, they have been proposed high-capacity electrodes Li batteries. We determine from first-principles phase diagram of binary crystals using minima hopping structural prediction method. Beside reproducing experimentally reported phases (LiAl, Li3Al2, Li9Al4, LiAl3, Li2Al), we unveil a variety larger than expected by discovering six unreported likely to be thermodynamically stable....
Phase competition and the subsequent phase selection are important characteristics of alloy systems exhibiting numerous states distinct symmetry but comparable energy. The stoichiometric ${\mathrm{Co}}_{2}\mathrm{NiGa}$ Heusler exhibits a martensitic transformation with concomitant reduction in from an austenitic $L{2}_{1}$ (cubic) to $L{1}_{0}$ (tetragonal). A structural search was carried out for this it showed existence number structures monoclinic orthorhombic ground state energies even...
Nickel titanium, also know as nitinol, is a prototypical shape memory alloy, property intimately linked to phase transition in the microstructure, which allows meso/macroscopic sample be recovered after thermal cycling. Not much known about other alloys this binary system, prompted our computational investigation of compositions. In work, structures are found by probing potential energy surfaces NiTi systems using minima hopping method, combination with ab initio electronic structure...
Recent new Li-Ion Battery (LIB) developments include alloy anodes such as Si-Li, and a general trend towards nanostructured components. With technological development LIB were proposed to store energy for stationary applications well electromobility. Batteries need become more robust achieving longer cycle lifetime in use achieve this future goal. Therefore fundamental insight into the acting atomic-scale processes structural evolution within active materials during charging, i.e. lithiation...