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- Igor A. Abrikosov, Andreas E. Kissavos, +9 authors S. I. Simak
- 2009

We report on the results of a systematic ab initio study of the magnetic structure of Fe rich fcc FeNi binary alloys for Ni concentrations up to 50 at. %. Calculations are carried out within density-functional theory using two complementary techniques, one based on the exact muffin-tin orbital theory within the coherent potential approximation and another… (More)

- Evgeniya Kabliman, Peter Blaha, Karlheinz Schwarz, Oleg E. Peil, Andrei V. Ruban, Börje Johansson
- 2011

Configurational thermodynamics of the Fe-Cr sigma phase is investigated on the basis of an Ising-type configurational Hamiltonian and a single-site mean-field model for the free energy. The parameters of the statistical models are obtained from efficient first-principles calculations using different computational techniques. We demonstrate that the… (More)

- Evgeniya Kabliman, Andrei V. Ruban, Peter Blaha, Oleg Peil
- 2012

- Markus Aichhorn, Leonid Pourovskii, +9 authors Olivier Parcollet
- Computer Physics Communications
- 2016

- Björn Alling, A. V. Ruban, +7 authors L. Hultman
- 2009

Abrikosov, Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations, 2007, Physical Review B. We describe an efficient first-principles method that can be used to calculate mixing enthalpies of transition metal nitrides with B1 structure and substitutional disorder at the metal sublattice. The technique is based on the… (More)

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