65 citations · 221 across the 12 of their papers we have counts for
13 papers
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…
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…
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…
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…
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…
QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
Marco Esters, Andriy Smolyanyuk, Corey Oses +6
Disordered materials are attracting considerable attention because of their enhanced properties compared to their ordered analogs, making them particularly suitable for high-temper…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
aflow.org: A Web Ecosystem of Databases, Software and Tools
Marco Esters, Corey Oses, Simon Divilov +10
To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools…