Chris Wolverton
YOU?
Author Swipe
View article: Automated phase mapping of high-throughput X-ray diffraction data encoded with domain-specific materials science knowledge
Automated phase mapping of high-throughput X-ray diffraction data encoded with domain-specific materials science knowledge Open
Combinatorial synthesis and high-throughput characterization have become powerful tools to accelerate the discovery and design of novel materials. Correctly extracting information about the constituent phases and gaining materials insight …
View article: Tailored Ordering Enables High‐Capacity Cathode Materials
Tailored Ordering Enables High‐Capacity Cathode Materials Open
Novel Li‐ion battery cathode materials with high capacity and greater compositional flexibility are essential for the growing electric vehicle market. Cathode structures with cation disorder were once considered suboptimal, but recent demo…
View article: Revisiting the Influence of Sn in Cu-Al Alloys: A <i>Third Element Effect</i> Enabling Stainless Steel Type Corrosion Behavior
Revisiting the Influence of Sn in Cu-Al Alloys: A <i>Third Element Effect</i> Enabling Stainless Steel Type Corrosion Behavior Open
The influence of Sn alloying additions on the aqueous passivation behavior of Cu-Al alloys was revisited and found to function as a new third element effect in acidified 0.1 M Na 2 SO 4 solution. The role of each element during the process…
View article: Interpretable Nanoporous Materials Design with Symmetry-Aware Networks
Interpretable Nanoporous Materials Design with Symmetry-Aware Networks Open
Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models la…
View article: Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in BaCuGdTe$_3$
Strong acoustic phonon suppression leads to ultralow thermal conductivity and enhanced thermoelectric performance in BaCuGdTe$_3$ Open
Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($κ_l$) in crystalline solids. Therefore, effective modulation of $κ_l$ can be achieved through selective manipulati…
View article: Machine learning-based melting congruency prediction of binary compounds using density functional theory-calculated formation energy
Machine learning-based melting congruency prediction of binary compounds using density functional theory-calculated formation energy Open
We present the development of a machine-learning (ML) model for predicting the congruency of compound melts by utilizing a combination of density functional theory-calculated formation energies and a database of experimental melting reacti…
View article: Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion Open
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
View article: Wide-ranging predictions of new stable compounds powered by recommendation engines
Wide-ranging predictions of new stable compounds powered by recommendation engines Open
The computational search for new stable inorganic compounds is faster than ever, thanks to high-throughput density functional theory (DFT). However, stable compound searches remain highly expensive because of the enormous search space and …
View article: Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials
Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials Open
This data contains the trained machine learning interatomic potential (MLIP) model which was developed in our manuscript titled "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials" (https://arxiv.org…
View article: Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Open
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials a…
View article: Bulk photovoltaic effect and high mobility in the polar 2D semiconductor SnP <sub>2</sub> Se <sub>6</sub>
Bulk photovoltaic effect and high mobility in the polar 2D semiconductor SnP <sub>2</sub> Se <sub>6</sub> Open
The growth of layered 2D compounds is a key ingredient in finding new phenomena in quantum materials, optoelectronics, and energy conversion. Here, we report SnP 2 Se 6 , a van der Waals chiral ( R 3 space group) semiconductor with an indi…
View article: Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys Open
Single-phase multi-principal element alloys hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, the use of many of these alloys in structural applications is limited as a consequenc…
View article: Identifying Spectral Descriptors for Protonation in BaZr0.8Y0.2O3-x with Electron Energy Loss Spectroscopy
Identifying Spectral Descriptors for Protonation in BaZr0.8Y0.2O3-x with Electron Energy Loss Spectroscopy Open
The hydrogen economy is of paramount importance in the global transition to a sustainable, clean energy source that contributes to decarbonization efforts. For example, the proton conducting proton ceramic fuel cells (PCFCs) play a crucial…
View article: CSPBench: a benchmark and critical evaluation of Crystal Structure Prediction
CSPBench: a benchmark and critical evaluation of Crystal Structure Prediction Open
Crystal structure prediction (CSP) is now increasingly used in discovering novel materials with applications in diverse industries. However, despite decades of developments and significant progress in this area, there lacks a set of well-d…
View article: Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys
Tuning chemical short-range order for stainless behavior at reduced chromium concentrations in multi-principal element alloys Open
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, the use of many of these alloys in structural applications is limited as a co…
View article: Universal Vapor‐Phase Synthesis of Large‐Scale Ultrathin Perovskites with Superior Stability for Photodetectors and Image Sensors
Universal Vapor‐Phase Synthesis of Large‐Scale Ultrathin Perovskites with Superior Stability for Photodetectors and Image Sensors Open
Ultrathin halide perovskites have drawn tremendous attention in nano‐/micro‐optoelectronic devices due to their fascinating performance and capability for chip integration. Unfortunately, it is highly challenging to obtain large‐scale and …
View article: Ultrathin, Transferred Layers of Silicon Oxynitrides as Tunable Biofluid Barriers for Bioresorbable Electronic Systems
Ultrathin, Transferred Layers of Silicon Oxynitrides as Tunable Biofluid Barriers for Bioresorbable Electronic Systems Open
Bio/ecoresorbable electronic systems create unique opportunities in implantable medical devices that serve a need over a finite time period and then disappear naturally to eliminate the need for extraction surgeries. A critical challenge i…
View article: Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange Open
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a federation of databases, enhancing the accessibility and discoverability of materials and chemi…
View article: A dataset of DFT-computed oxygen vacancy formation energies of metal oxides
A dataset of DFT-computed oxygen vacancy formation energies of metal oxides Open
<p>This dataset contains DFT-computed oxygen vacancy formation energies of different oxygen sites in over 1000 metal oxides present on the Open Quantum Materials Database (OQMD). Entries in the Data.csv file are indexed using the OQM…
View article: A dataset of DFT-computed oxygen vacancy formation energies of metal oxides
A dataset of DFT-computed oxygen vacancy formation energies of metal oxides Open
This dataset contains DFT-computed oxygen vacancy formation energies of different oxygen sites in over 1000 metal oxides present on the Open Quantum Materials Database (OQMD). Entries in the Data.csv file are indexed using the OQMD entry I…
View article: Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides
Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides Open
Oxygen vacancies are a common defect in oxides and play vital roles in many technological applications such as oxygen separation, catalytic reactors, solid oxide fuel cells, and solar thermochemical water splitting. The oxygen vacancy form…
View article: Phase Stability of Lead Phosphate Apatite Pb$_{10-x}$Cu$_{x}$(PO$_{4}$)$_{6}$O, Pb$_{10-x}$Cu$_{x}$(PO$_{4}$)$_{6}$(OH)$_{2}$, and Pb$_{8}$Cu$_{2}$(PO$_{4}$)$_{6}$
Phase Stability of Lead Phosphate Apatite Pb$_{10-x}$Cu$_{x}$(PO$_{4}$)$_{6}$O, Pb$_{10-x}$Cu$_{x}$(PO$_{4}$)$_{6}$(OH)$_{2}$, and Pb$_{8}$Cu$_{2}$(PO$_{4}$)$_{6}$ Open
Recently, Cu-substituted lead apatite LK-99 was reported to have room-temperature ambient-pressure superconductivity. Here we utilize density functional theory (DFT) total energy and harmonic phonon calculations to investigate the thermody…
View article: Microscopic mechanism of unusual lattice thermal transport in TlInTe<sub>2</sub>
Microscopic mechanism of unusual lattice thermal transport in TlInTe<sub>2</sub> Open
We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κl) of TlInTe2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-…
View article: A unified understanding of minimum lattice thermal conductivity
A unified understanding of minimum lattice thermal conductivity Open
We propose a first-principles model of minimum lattice thermal conductivity ( ) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic compounds and find a…
View article: Accelerated Screening of Ternary Chalcogenides for High-Performance Optoelectronic Materials
Accelerated Screening of Ternary Chalcogenides for High-Performance Optoelectronic Materials Open
Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin film transistors. In comparison to oxide cou…
View article: CSD 2077324: Experimental Crystal Structure Determination
CSD 2077324: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2077326: Experimental Crystal Structure Determination
CSD 2077326: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2077322: Experimental Crystal Structure Determination
CSD 2077322: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2077323: Experimental Crystal Structure Determination
CSD 2077323: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2077329: Experimental Crystal Structure Determination
CSD 2077329: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…