A5050092253- Machine Learning in Materials Science
- Additive Manufacturing Materials and Processes
- High Temperature Alloys and Creep
- Advanced Materials Characterization Techniques
- Iron-based superconductors research
- Luminescence Properties of Advanced Materials
- Rare-earth and actinide compounds
- Advanced Thermoelectric Materials and Devices
- Electronic and Structural Properties of Oxides
- X-ray Diffraction in Crystallography
- Inorganic Chemistry and Materials
- Physics of Superconductivity and Magnetism
- Catalysis and Oxidation Reactions
- Ammonia Synthesis and Nitrogen Reduction
- Gas Sensing Nanomaterials and Sensors
- Advanced Photocatalysis Techniques
- Advanced Condensed Matter Physics
- Thermal Expansion and Ionic Conductivity
- Geochemistry and Geologic Mapping
- 2D Materials and Applications
- Nuclear materials and radiation effects
- Thermal properties of materials
- Microwave Dielectric Ceramics Synthesis
- Crystal Structures and Properties
- High-Temperature Coating Behaviors
Citrine Informatics (United States)
2020-2024
University of Maryland, College Park
2014-2016
Park University
2014-2016
University of California, Santa Barbara
2013-2014
Solid (United States)
2013
In this review, we describe the creation of a large database thermoelectric materials prepared by abstracting information from over 100 publications. The has 18 000 data points multiple classes compounds, whose relevant properties have been measured at several temperatures. Appropriate visualization immediately allows certain insights to be gained with regard property space plausible materials. Of particular note is that any candidate material needs display an electrical resistivity value...
Abstract This data article presents a compilation of mechanical properties 630 multi-principal element alloys (MPEAs). Built upon recently published MPEA databases, this includes updated records from previous reviews (with minor error corrections) along with new articles that were since 2019. The extracted include reported composition, processing method, microstructure, density, hardness, yield strength, ultimate tensile strength (or maximum compression strength), elongation strain), and...
A novel cerium-substituted, barium yttrium silicate has been identified as an efficient blue-green phosphor for application in solid state lighting. Ba9Y2Si6O24:Ce(3+) was prepared and structurally characterized using synchrotron X-ray powder diffraction. The photoluminescent characterization a major peak at 394 nm the excitation spectrum, making this material viable near-UV LED excitation. An emission, with quantum yield of ≈60%, covers broad portion (430-675 nm) visible leading to color....
Mackinawite, the tetragonal form of FeS, is newest iron-based superconductor that generates excitement in field, as it represents a direction away from purely arsenide- and selenide-based systems. Other sulfides have been shown recently to superconducting properties, including BaFe${}_{2}$S${}_{3}$ under high pressures H${}_{2}$S extreme pressures, but FeS perhaps simplest sulfide exhibit superconductivity behavior at ambient pressure. The authors this work present novel method for preparing...
The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or coefficient determination ($r^2$) between ML-predicted property values and their known values. A tempting assumption is that with low should be effective at guiding discovery, conversely, high give poor performance. However, we observe no clear connection exists a "static" quantity averaged across an entire...
A central challenge in high-throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and postprocessing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), Materials Project (MP), Open Quantum Database (OQMD), compare reported properties each pair databases for calculated...
We report the phase diagram for superconducting system (${^{7}}$Li${_{1-x}}$Fe${_{x}}$OD)FeSe and contrast it with that of (Li${_{1-x}}$Fe${_{x}}$OH)FeSe both in single crystal powder forms. Samples were prepared via hydrothermal methods characterized laboratory synchrotron X-ray diffraction, high-resolution neutron diffraction (NPD), high intensity NPD. find a correlation between tetragonality unit cell parameters critical temperature, $T_{c}$, which is indicative effects charge doping on...
Abstract A grand challenge of materials science is predicting synthesis pathways for novel compounds. Data-driven approaches have made significant progress in a compound’s synthesizability; however, some recent attempts ignore phase stability information. Here, we combine thermodynamic calculated using density functional theory with composition-based features to train machine learning model that predicts material’s synthesizability. Our the synthesizability ternary 1:1:1 compositions...
Neutron diffraction and small angle scattering experiments have been carried out on the double-isotopic polycrystalline sample (7Li0.82Fe0.18OD)FeSe. Profile refinements of data establish composition reveal an essentially single phase material with lattice parameters a= 3.7827 {\AA} c= 9.1277 at 4 K, in ferromagnetic-superconductor regime, a bulk superconducting transition TC = 18 K. Small neutron (SANS) measurements zero applied field onset ferromagnetic order below TF ~ 12.5 wave vector...
In developing phosphors for application in solid state lighting, it is advantageous to target structures from databases with highly condensed polyhedral networks that produce rigid host compounds. Rigidity limits channels non-radiative decay will decrease the luminescence quantum yield. BaM(2)Si(3)O(10) (M = Sc, Lu) follows this design criterion and studied here as an efficient Eu(2+)-based phosphor. M Sc(3+) Lu(3+) compounds Eu(2+) substitution were prepared characterized using synchrotron...
Abstract Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity κ L through large compositional disorder. However, here it shown that for a given mechanism, such as mass contrast phonon scattering, will be minimized along the binary with highest contrast, adding an intermediate atom to increase atomic disorder can conductivity. Only when each component adds independent scattering mechanism (such strain fluctuation existing...
We have prepared Ba6Fe25S27, and studied its magnetic properties electronic structure. Single crystal diffraction revealed a cubic phase (Pm3[combining macron]m) with = 10.2057(9) Å Z 1. Within the large cell, tetrahedrally coordinated Fe atoms arrange into octonuclear Fe8(μ4-S)6(S8) clusters, which can be described as cube of six face-capping eight terminal S atoms. SQUID magnetometry measurements reveal an antiferromagnetic transition at 25 K anomalous high-temperature dependence...
Abstract A grand challenge of materials science is the computational prediction synthesis pathways for novel compounds. Data-driven and machine learning (ML) approaches have made significant progress in addressing a portion this problem, namely, predicting whether compound synthesizable or not. However, some recent attempts to do so not incorporated energetic phase stability information. Here, we combine thermodynamic calculated using density functional theory (DFT) with composition-based...
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing accuracy-cost tradeoffs. To investigate the effects these parameter choices, we consolidate three large HT-DFT databases: Automatic-FLOW (AFLOW), Materials Project (MP), Open Quantum Database (OQMD), compare reported properties each pair databases for calculated...
Abstract Polycrystalline samples of Ba 9 (Y 1‐x Ce x ) 2 Si 6 O 24 (x = 0—0.12 in steps 0.02) and 1‐y Sc y 1.94 0.06 (y 0.05—0.25 0.05) are prepared by solid state reaction stoichiometric mixtures BaCO 3 , Y SiO CeO (5% H /N atmosphere, 1350 °C, 4 h).
Abstract Review: a database of thermoelectric materials with more than 18000 data points is created on the basis information from about 100 publications; 132 refs.