Related papers: Study of phase stability in the $\sigma$-FeCr syst…
Formation energy of the \sigma-phase in the Fe-V alloy system, \Delta E, was computed in the full compositional range of its occurrence (34 < x < 60) using the electronic band structure calculations by means of the KKR method. \Delta…
Anomalies in the temperature dependences of the recoil-free factor, f, and the average center shift, <CS>, measured by 57-Fe Mossbauer Spectroscopy, were observed for the first time in the archetype of the \sigma-phase alloys system, Fe-Cr.…
The electronic structure of $\sigma$-phase Fe$_{100-x}$V$_x$ compounds with 33.3 $\le x \le 60.0$ was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities $\rho_A(0)$ and electric…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
The element Ce exhibits an isostructural $\gamma-\alpha$ phase transition with a 15\% volume change at room temperature. The phase boundary ends in a critical point at 1.5 GPa and 480 K. We describe a model for the equation of state of Ce…
X-ray diffraction (XRD) and M\"ossbauer spectroscopy techniques combined with theoretical calculations based on the Korringa-Kohn-Rostoker (KKR) electronic structure calculation method were used to investigate \sigma-phase Fe_{100-x}Re_{x}…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
The temperature and pressure dependence of the thermal displacements and lattice parameters were obtained across the $\gamma \to \alpha$ phase transition of Ce using high-pressure, high-resolution neutron and synchrotron x-ray powder…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
A review is presented on physical properties of the sigma-phase in Fe-Cr and Fe-V alloy systems as revealed both with experimental -- mostly with the Mossbauer spectroscopy -- and theoretical methods. In particular, the following questions…
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations described in C.D. Hardie et al., J. Nucl. Mater. 439, 33…
A series of sigma-phase Fe_{100-x}V_x samples with 34.4 < x < 59.0 were investigated by neutron and X-ray diffraction and Mossbauer spectroscopy (MS) techniques. The first two methods were used for verification of the transformation from…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
Neutron diffraction technique was used to study distribution of Co and Cr atoms over different lattice sites as well as lattice paramaters in sigma-phase Co100-xCrx compounds with x = 57.0, 62.7 and 65.8. From the diffractograms recorded in…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Using a small amount of radioactive 111Cd atoms implanted in cerium lattice to probe the hyperfine electric quadrupole interaction, we have detected a quadrupole electron charge density component in alpha-Ce, which is absent in gamma-Ce.…
Kinetics of phase decomposition accompanied by precipitation of sigma-phase in a Fe73.7Cr26.3 alloy isothermally annealed at 832 K was studied by means of M\"ossbauer spectroscopy. Two stage decomposition process has been revealed by three…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…