253 citations · 432 across the 19 of their papers we have counts for
3 papers · 1 filter
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…