Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Lawrence Berkeley National LaboratoryUS1.9k papers
- Argonne National LaboratoryUS1.9k papers
- University of ChicagoUS1.9k papers
- University of PittsburghUS1.8k papers
- The Ohio State UniversityUS1.8k papers
- University of MichiganUS1.8k papers
- University of GenevaCH1.7k papers
- University of OxfordGB1.7k papers
- Yale UniversityUS1.7k papers
- Centre National de la Recherche ScientifiqueFR1.7k papers
- Michigan State UniversityUS1.7k papers
- University College LondonGB1.7k papers
164 papers · 1 filter
Grain-Size Dependence of Thermal and Electrical Properties in (Cr,Mo,Ta,V,W)C1-δ High-Entropy Carbide Ceramics
Ali Sarikhani, Gregory E. Hilmas, David W. Lipke +4
Thermal and electrical transport in high-entropy carbides can be influenced by grain-boundary scattering, but the relevant microstructural regime remains uncertain. Here, near-full…
Disorder viscosity correction approach to calculate spinodal temperature and wavelength
Simon Divilov, Hagen Eckert, Nico Hotz +2
Spinodal decomposition, a key mechanism to microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches t…
Composition/structure directed search for new chalcogenide compounds
Alon Hever, Ohad Levy, Stefano Curtarolo +1
This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide an…
Predicting cement microstructure and mechanical properties in hydrating cement paste with a Phase-Field model
Alexandre Sac-Morane, Katerina Ioannidou, Manolis Veveakis +1
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer…
Nanoscale Polar Landscapes in Quantum Paraelectric SrTiO3
Yang Zhang, Suk Hyun Sung, Nishkarsh Agarwal +5
SrTiO3 is a textbook quantum paraelectric, with ferroelectricity purportedly suppressed by quantum fluctuations of ionic positions down to the lowest temperatures. The precise real…
AFLOW4: heading toward disorder
Simon Divilov, Hagen Eckert, Scott D. Thiel +10
AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy…
Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
Sebastian Kokott, Volker Blum, Matthias Scheffler
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy simi…
Spin-to-charge conversion at KTaO3(111) interfaces
Athby H. Al-Tawhid, Rui Sun, Andrew H. Comstock +3
Rashba spin-orbit coupling locks the spin with momentum of charge carriers at the broken inversion interfaces, which could generate a large spin galvanic response. Here, we demonst…
Soliquidy: a descriptor for atomic geometrical confusion
Hagen Eckert, Sebastian A. Kube, Simon Divilov +10
Tailoring material properties often requires understanding the solidification process. Herein, we introduce the geometric descriptor Soliquidy, which numerically captures the Eucli…
High-throughput search for topological magnon materials
Mohammed J. Karaki, Ahmed E. Fahmy, Archibald J. Williams +3
Topological magnons give rise to possibilities for engineering novel spintronics devices with critical applications in quantum information and computation, due to its symmetry-prot…
Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
Jacob Z. Williams, Weitao Yang
Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy…
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Sebastian Kokott, Florian Merz, Yi Yao +6
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…
Noninvasive identification of carbon-based black pigments with pump-probe microscopy
Heidi V. Kastenholz, Michael I. Topper, Warren S. Warren +2
Carbon-based black pigments, a widely used class of pigments, are difficult to differentiate with the noninvasive techniques currently used in cultural heritage science. We utilize…
The AFLOW Library of Crystallographic Prototypes: Part 4
Hagen Eckert, Simon Divilov, Michael J. Mehl +5
The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the pr…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
Josiah Roberts, Biswas Rijal, Simon Divilov +6
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic…
A priori procedure to establish spinodal decomposition in alloys
Simon Divilov, Hagen Eckert, Cormac Toher +10
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temper…
A Phase-Field Discrete Element Method to study chemo-mechanical coupling in granular materials
Alexandre Sac-Morane, Manolis Veveakis, Hadrien Rattez
This paper presents an extension of the discrete element method using a phase-field formulation to incorporate grain shape and its evolution. The introduction of a phase variable e…
Non-destructive Three-dimensional Imaging of Artificially Degraded CdS Paints by Pump-probe Microscopy
Yue Zhou, David Grass, Warren S. Warren +1
Cadmium sulfide (CdS) pigments have degraded in several well-known paintings, but the mechanisms of degradation have yet to be fully understood. Traditional non-destructive analysi…
Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation
Tom Barnowsky, Stefano Curtarolo, Arkady V. Krasheninnikov +2
Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculati…
Helical magnetic state in the vicinity of the pressure-induced superconducting phase in MnP
S. E. Dissanayake, M. Matsuda, K. Yoshimi +10
MnP is a metal that shows successive magnetic transitions from paramagnetic to ferromagnetic and helical magnetic phases at ambient pressure with decreasing temperature. With appli…
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali +50
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To…
Quasicrystalline structure of the Smith monotile tilings
Joshua E. S. Socolar
Tiling models can reveal unexpected ways in which local constraints give rise to exotic long-range spatial structure. The recently discovered Hat monotile (and its mirror image) ha…
Special Glass Structures for First Principles Studies of Bulk Metallic Glasses
Siya Zhu, Jan Schroers, Stefano Curtarolo +2
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has tradition…