Learn More
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)
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)
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)
  • 1