79 citations · 565 across the 14 of their papers we have counts for
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Temperature dependence of (111) and (110) ceria surface energy
A. S. Kholtobina, A. Forslund, A. V. Ruban +2
High temperature properties of ceria surfaces are important for many applications. Here we report the temperature dependences of surface energy for the (111) and (110) CeO2 obtaine…
Accurate ab initio modeling of solid solution strengthening in high entropy alloys
Franco Moitzi, Lorenz Romaner, Andrei V. Ruban +1
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combin…
The effect of longitudinal spin-fluctuations on high temperature properties of CoMnGe
Erna K. Delczeg-Czirjak, O. Eriksson, A. V. Ruban
It is demonstrated that thermally induced longitudinal spin fluctuations (LSF) play an important role in itinerant CoMnGe at an elevated temperature. The effect of LSF is t…
First-principles modeling of the Invar effect in Fe65Ni35 by the spin-wave method
Andrei V. Ruban
Thermal lattice expansion of the Invar Fe65Ni35 alloy is investigated in first-principles calculations using the spin-wave method, which is generalized here for the ferromagnetic s…
Atomic configuration and properties of austenitic steels at finite temperature: The effect of longitudinal spin fluctuations
Andrei V. Ruban, Mohammad Dehghani
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective i…
Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
K. Glazyrin, L. V. Pourovskii, L. Dubrovinsky +17
We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests i…