253 citations · 432 across the 19 of their papers we have counts for
21 papers
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…
The Case Against Hall-Petch Hardening in High Entropy Carbide Ceramics
Ali Sarikhani, Ana C. Feltrin, Gregory E. Hilmas +5
Grain size is often used with the Hall-Petch relationship to justify differences in hardness in ceramic materials. Herein, hardness does not vary systematically with grain-size for…
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle +4
Grain-boundary segregation and thermally induced interfacial disordering were investigated in four high-entropy transition metal carbides using Monte Carlo (MC) sampling and molecu…
AFLOW-EMERALD: ElectroMagnetic modes EngineeRing in Advanced LayereD materials
Stefano Campanaro, Luca Bursi, Nicholas H. Anderson +2
Layered and periodically patterned heterostructures underpin advanced optical, photonic, and plasmonic (meta)materials, whose rational design demands electromagnetic solvers that a…
The AFLOW Library of Crystallographic Prototypes: Part 5
Nicholas H. Anderson, Michael J. Mehl, Hagen Eckert +3
The AFLOW library of crystallographic prototypes has been updated to incorporate an additional 344 entries, which now reaches 2,127 prototypes. ICSD and CCDC numbers have been adde…
Grain Growth Kinetics in (Cr,Mo,Ta,V,W)C1-δ High-Entropy Carbide Ceramics
Ali Sarikhani, Gregory E. Hilmas, David W. Lipke +5
Understanding grain-boundary mobility during spark plasma sintering can enable microstructure control in high-entropy carbides, yet quantitative grain-growth kinetics remain scarce…
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…
Terahertz volume plasmon-polariton modulation in all-dielectric hyperbolic metamaterials
Stefano Campanaro, Luca Bussi, Stefano Curtarolo +1
The development of plasmonics and related applications in the terahertz range faces limitations due to the intrinsic high electron density of standard metals. All-dielectric system…
A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework
Josiah Roberts, Biswas Rijal, Simon Divilov +6
We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Intera…
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…
Variable-Temperature Plasmonic High-Entropy Carbides
Simon Divilov, Sean D. Griesemer, Robert C. Koennecker +9
Effective thermal management at variable and extreme temperatures face limitations for the development of novel energy and aerospace applications. Plasmonic approaches, shown to be…
Computational Study of Density Fluctuation-Induced Shear Bands Formation in Bulk Metallic Glasses
Siya Zhu, Hagen Eckert, Stefano Curtarolo +2
Seemingly identical Bulk Metallic Glasses (BMG) often exhibit strikingly different mechanical properties despite having the same composition and fictive temperature. A postulated m…
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…
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…
AFLOW-CCE for the thermodynamics of ionic materials
Rico Friedrich, Stefano Curtarolo
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with a…
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…
The AFLOW Library of Crystallographic Prototypes: Part 3
David Hicks, Michael J. Mehl, Marco Esters +5
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of th…
Uptake of gases in bundles of carbon nanotubes
G. Stan, M. J. Bojan, S. Curtarolo +2
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potential…