6 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…