End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions.

The article presents calculated properties (total energies, lattice parameters, and elastic properties) for the complete set of 1540 end-member compounds within a 4-sublattice model of Fe-based solid solutions. The compounds are symmetry-distinct cases of integral site occupancy for superstructure Y (space group #227, type LiMgPdSn) chosen to represent the ordered arrangements of solvent atoms (Fe), solute atoms (Fe, Mg, Al, Si, P, S, Mn, Ni, Cu), and vacancies (Va) on the sites of a body-centered cubic lattice. The model is employed in the research article " based search for late blooming phase compositions in iron alloys" (Hosseinzadeh et al.

Many-body interactions in the Al-Cu system.

The article contains computational data of many-body interactions in Al-Cu alloys, obtained using PAW-VASP calculations. Pairwise, three-site, and four-site interactions are presented. Mentioned data are relevant to the research article "Many-body mechanism of Guinier-Preston zones stabilization in Al-Cu alloys" (Gorbatov et al.

Misfit stabilized embedded nanoparticles in metallic alloys.

Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a state are poorly understood. We present a general overview of the problem, together with a more detailed discussion of the prototype example, namely, Guinier-Preston zones in Al-based alloys.

Electronic correlations determine the phase stability of iron up to the melting temperature.

We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T1) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the α-to-γ and γ-to-δ phase transformations in iron.

Effect of magnetism on kinetics of γ-α transformation and pattern formation in iron.

The kinetics of polymorphous γ-α transformation in Fe is studied numerically within a model taking into account both the lattice and the magnetic degrees of freedom, based on first-principle calculations of the total energy for different magnetic states. It is shown that a magnetoelastic phenomenon, namely the strong sensitivity of the potential relief along the Bain deformation path to the magnetic state, is crucial for a picture of the transformation. With increasing temperature, a scenario for the phase transformation evolves from a homogeneous lattice instability at T < M(s) (M(s) is the temperature of the beginning of the martensitic transformation) to the growth and nucleation of embryos of the new phase at T > M(s).