1.6k citations · 1.8k across the 6 of their papers we have counts for
6 papers
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
AFLOW: An automatic framework for high-throughput materials discovery
Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart +11
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastabl…
Surface segregation in nanoparticles from first principles
Roman V. Chepulskii, W. H. Butler, A. van de Walle +1
FePt nanoparticles are known to exhibit reduced L1 order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the…
First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys
Roman Chepulskii, Stefano Curtarolo
By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron…
Calculation of solubility in titanium alloys from first-principles
Roman V. Chepulskii, Stefano Curtarolo
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the app…
Temperature and particle size dependence of equilibrium order parameter of FePt
R. V. Chepulskii, W. H. Butler
First, second and third nearest neighbor pair mixing potentials for equiatomic FePt alloys were calculated from first principles by the Connolly-Williams method within the canonica…