A5001599293- Advanced Thermoelectric Materials and Devices
- Machine Learning in Materials Science
- Chalcogenide Semiconductor Thin Films
- Ferroelectric and Piezoelectric Materials
- Rare-earth and actinide compounds
- Thermal properties of materials
- Electronic and Structural Properties of Oxides
- X-ray Diffraction in Crystallography
- Quantum Dots Synthesis And Properties
- Magnetic and transport properties of perovskites and related materials
- Surface and Thin Film Phenomena
- Inorganic Chemistry and Materials
- Acoustic Wave Resonator Technologies
- Thermal Expansion and Ionic Conductivity
- Solid-state spectroscopy and crystallography
- Semiconductor materials and interfaces
- Perovskite Materials and Applications
- Topological Materials and Phenomena
- Advanced Condensed Matter Physics
- Thin-Film Transistor Technologies
- Advanced Chemical Physics Studies
- Heusler alloys: electronic and magnetic properties
- Intermetallics and Advanced Alloy Properties
- Catalytic Processes in Materials Science
- Thermodynamic and Structural Properties of Metals and Alloys
Central Michigan University
2016-2025
Office of Science
2023
Duke University
2015-2022
Massanutten Regional Library
2015-2021
Centre National de la Recherche Scientifique
2020
Normandie Université
2020
Kyushu University
2020
École Nationale Supérieure d'Ingénieurs de Caen
2020
Université de Caen Normandie
2020
Durham Technical Community College
2016
Advances in renewable and sustainable energy technologies critically depend on our ability to design realize materials with optimal properties. Materials discovery efforts ideally involve close coupling between prediction, synthesis characterization. The increased use of computational tools, the generation databases, advances experimental methods have substantially accelerated these activities. It is therefore an opportune time consider future prospects for by approaches. purpose this...
Pure lead-free SnTe has limited thermoelectric potentials because of the low Seebeck coefficients and relatively large thermal conductivity. In this study, we provide experimental evidence theoretical understanding that alloying with Ca greatly improves transport properties leading to ZT 1.35 at 873 K, highest value so far reported for singly doped materials. The introduction (0–9%) in induces multiple effects: (1) replaces Sn reduces hole concentration due vacancies, (2) energy gap...
Machine-learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery for battery applications, this work, we develop a tool ( http://se.cmich.edu/batteries ) based on ML models predict voltages electrode metal-ion batteries. To end, use deep neural network, support vector machine, kernel ridge regression as algorithms combination with taken from Materials Project database,...
We present a large-scale density functional theory (DFT) investigation of the $\mathit{AB}{\mathrm{O}}_{3}$ chemical space in perovskite crystal structure, with aim identifying those that are relevant for forming piezoelectric materials. Screening criteria on DFT results used to select 49 compositions, which can be seen as fundamental building blocks from create alloys potentially good performance. This screening finds all alloy end points three well-known high-performance piezoelectrics....
High-performance thermoelectric bulk sulfide with the colusite structure is achieved by controlling densification process and forming short-to-medium range structural defects. A simple powerful way to adjust carrier concentration combined enhanced phonon scattering through point defects disordered regions described. By combining experiments band phonons calculations, we elucidate, for first time, underlying mechanism at origin of intrinsically low thermal conductivity in samples as well...
Ultralow thermal conductivity is of great interest in a variety fields, including thermoelectric energy conversion. We report, for the first time, experimental evidence that Ga-doping SnTe may lower lattice conduction slightly below theoretical amorphous minimum at high temperature. Such an effect justified by spontaneous formation nanoprecipitates we characterized as GaTe. Remarkably, introduction Ga (2–10%) also improves electronic transport properties activating several hole pockets...
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of specification, v1.0, which is already supported by many leading several software packages. illustrate advantages OPTIMADE API through worked examples on each public that support full specification.
Understanding the relationship between crystal structure, chemical bonding, and lattice dynamics is crucial for design of materials with low thermal conductivities, which are essential in fields as diverse thermoelectrics, barrier coatings, optoelectronics. The bismuthinite-aikinite series, Cu1-x□xPb1-xBi1+xS3 (0 ≤ x 1, where □ represents a vacancy), has recently emerged family n-type semiconductors exceptionally conductivities. We present detailed investigation electronic properties,...
Copper-rich sulfides are very promising for energy conversion applications due to their environmental compatibility, cost effectiveness, and earth abundance. Based on a comparative analysis of the structural transport properties Cu3BiS3 with those tetrahedrite (Cu12Sb4S13) other Cu-rich sulfides, we highlight role cationic coordination types networks electrical thermal properties. By precession-assisted 3D electron diffraction analysis, find high anisotropic vibration copper attributed its...
Low thermal conductivity in BiCuSeO and BiCuTeO is a consequence of weak bonding the copper atoms.
Abstract One of the most accurate approaches for calculating lattice thermal conductivity, $$\kappa _\ell$$ , is solving Boltzmann transport equation starting from third-order anharmonic force constants. In addition to underlying approximations ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack automation in frameworks using methodology, which affect discovery rate novel materials ad-hoc properties. Here, Automatic Anharmonic...
Thorough characterization of the thermomechanical properties materials requires difficult and time-consuming experiments. This severely limits availability data is one main obstacles for development effective accelerated design strategies. The rapid screening new potential highly integrated, sophisticated, robust computational approaches. We tackled challenge by developing an automated, integrated workflow with error-correction within AFLOW framework which combines newly developed...
We study the physical properties of ZnX (X = O, S, Se, Te) and CdX in zinc-blende, rock-salt, wurtzite structures using recently developed fully ab initio pseudohybrid Hubbard density functional ACBN0. find that both electronic vibrational these wide band-gap semiconductors are systematically improved over PBE values reproduce closely experimental measurements. Similar accuracy is found for structural parameters, especially bulk modulus. ACBN0 results compare well with hybrid calculations at...
Optical and transport properties of materials depend heavily upon features electronic band structures in proximity to energy extrema the Brillouin zone (BZ). Such are generally described terms multi-dimensional quadratic expansions corresponding definitions effective masses. Multi-dimensional expansions, however, permissible only under strict conditions that typically violated by degenerate bands even some non-degenerate bands. Suggestive such as "band warping" or "corrugated surfaces" have...
Density functional calculations are used to investigate the trends in lattice instabilities of perovskites, $\mathrm{Ba}\mathrm{Ti}{\mathrm{O}}_{3}$, $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$, $\mathrm{Ba}\mathrm{Zr}{\mathrm{O}}_{3}$, and $\mathrm{Pb}\mathrm{Zr}{\mathrm{O}}_{3}$ with volume. A simple scheme for classifying perovskites terms $A$-site $B$-site activities is discussed relation competition between rhombohedral tetragonal ground states.
We use ab initio computations to investigate the effect of filler ions on properties ${\text{CoSb}}_{3}$ skutterudites. analyze global and local structural effects filling, using Ba-filled system as an example. show that deformation Sb network induced by affects primarily nearest neighboring sites around site soft rings accommodate distortion. Rearrangement atoms electronic band structure we clarify this strain gap. compute phonon dispersions identify filler-dominated modes from...
Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab initio tight-binding Hamiltonian matrices. However, presence spurious and unphysical hybridizations eigenstates has hindered applicability this construction. Here we demonstrate that those effects are due inclusion with low projectability. The mechanism for formation derived analytically. We present an improved removal which results in efficient construction...
Abstract The introduction of hexavalent T 6+ cations in p‐type thermoelectric colusites Cu 26 2 Ge 6 S 32 ( = Cr, Mo, W) leads to the highest power factors among iono‐covalent sulfides, ranging from 1.17 mW m −1 K −2 at 700 for W a value 1.94 Cr. In Cr , ZT reaches values close unity K. improvement transport properties these new sulfides is explained on basis electronic structure and calculations keeping mind that relaxation time significantly influenced by size electronegativity...