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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…