A5100721264- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Perovskite Materials and Applications
- Iron oxide chemistry and applications
- Hydrogen embrittlement and corrosion behaviors in metals
- Inorganic Fluorides and Related Compounds
- Advanced Physical and Chemical Molecular Interactions
- Nuclear Materials and Properties
- Machine Learning in Materials Science
- Laser-Ablation Synthesis of Nanoparticles
- Crystal Structures and Properties
- Minerals Flotation and Separation Techniques
- Graphene research and applications
- Graphite, nuclear technology, radiation studies
- Catalysis and Oxidation Reactions
- Boron and Carbon Nanomaterials Research
- Magnetic Properties and Synthesis of Ferrites
- Crystallography and molecular interactions
- Solid-state spectroscopy and crystallography
- Fullerene Chemistry and Applications
- Metal and Thin Film Mechanics
- Metallurgical and Alloy Processes
- Luminescence and Fluorescent Materials
- Quantum and Classical Electrodynamics
- 2D Materials and Applications
University of California, Berkeley
2020-2025
Lawrence Berkeley National Laboratory
2020-2023
Bundelkhand University
2015
Devi Ahilya Vishwavidyalaya
1995
Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications DFT-based high-throughput computation for data-driven materials discovery, properties are interest, yet currently excluded...
Molten fluoride salts such as Li 2 BeF 4 (FLiBe) are used in molten salt reactors, fluoride-salt-cooled high-temperature reactors and fusion a fuel solvent, coolant and/or tritium breeding medium. In engineered systems that use salt, solid-state material will be present during melting freezing scenarios, therefore the temperature-dependent properties of solid solid/liquid phase transition merit investigation. To observe behavior state from room temperature to melting, this work neutron X-ray...
The soft, dynamic lattice of inorganic lead halide perovskite CsPbX3 (X = Cl–, Br–, I–) leads to the emergence many interesting photophysical and optoelectronic phenomena. However, probing their dynamics with vibrational spectroscopy remains challenging. influence fundamental octahedral building block in can be better resolved zero-dimensional (0D) vacancy-ordered double perovskites form A2BX6. Here we study Cs2TeX6 single crystals yield detailed insight into explore effect that its...
Zero-dimensional (0D) hybrid organic–inorganic lead halides have been shown to display efficient broadband photoluminescence and are, therefore, of significant interest for artificial lighting applications. However, work that investigates the formability materials as a function templating organic cation structure is rare. This severely limits our ability rationally design new displaying specific structural photophysical properties. With goal accessing rare 0D trimeric bromoplumbates, we...
Density functional theory is employed to compute the properties of oxygen vacancies in low-temperature monoclinic phase magnetite (Fe3O4). A focus placed on characterizing how different local arrangements Fe2+ and Fe3+ cations around sites influence vacancy formation energies, stable defect configurations, their dependence charge state spin configuration, as well induces changes surrounding Fe states. We find qualitative differences preferred configurations for environments that contain one...
A theory for evaluating the temperature variation of second, third and fourth order elastic constants (SOECs, TOECs FOECs) face centred cubic crystal structure solids is developed on basis Coulomb Born-Mayer potential using nearest-neighbour distance hardness parameter. The thus obtained first applied to get higher TiC TiN crystals at different temperatures. In addition properties we have reported electronic these titanium based compounds Spin Polarised Relativistic Korringa–Kohn–Rostoker...
Abstract Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics radiation damage evolution to electronic properties. In this study, we examine the thermodynamics anion cation point defects using density functional theory hematite ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>α</mml:mi> </mml:math> -Fe 2 O 3 ), an important iron oxide highly relevant both steels water-splitting applications. These...
Iron(Fe)-based alloys, such as austenitic stainless steels, form protective surface oxide layers when exposed to oxygen, aqueous electrolyte, and water vapor, which effectively inhibit corrosion [1]. One attribute that underpins the electrochemical reactivity of is presence properties charged point defects (e.g. vacancies interstitials charge compensated by electrons or holes), govern rate mechanism ionic transport an oxidizing environment electrolyte [2,3,4]. However, effect radiation on...