A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain’s) transformation paths at various atomic volumes, using both the local spin-density approximation (LSDA) and the generalized gradient approximation (GGA), is presented. The total energies are calculated by the spin-polarized fullpotential linearized augmented plane waves method and are displayed in contour plots ...

The tetragonal states produced by isotropic pseudomorphic epitaxial strain in the ~001! plane on a tetragonal phase of a crystal are calculated for V, Ti, Rb, Li, K, and Sr from first-principles electronic theory. It is shown that each metal has two tetragonal phases corresponding to minima of the total energy with respect to tetragonal deformations ~and hence are equilibrium phases! and that t...

Diierent bounds on the conductivity of a composite material may improve on each other in diierent conductivity regimes. If so, the question arises of how to eeciently interpolate between the bounds. In this paper we show how to do an interpolation with a two-point Pad e approximation method. For bounds on two-component composites the interpolation method is shown to be, in a sense, the best pos...

– A detailed numerical and experimental study of the ordering of the low-temperature tetragonal phase of CuAu is presented. The numerical simulations are based on a coarsegrained free energy derived from electronic structure calculations of CuAu, while the experimental results are obtained from in situ X-ray scattering. Both theoretical and experimental work indicate a subtle kinetic competitio...

‘Lattice parameters determined from the synchrotron X-ray diffraction scans of the cubic 200 and tetragonal 220/004 Bragg peaks. Fits to the cubic lattice parameter (black solid line) and the average tetragonal lattice parameter (= 2atet + ctet)/3 (blue solid line), were used to determine the linear coefficients of thermal expansion of 1.95 × 10−4 K−1 (cubic) and 2.66 × 10−4 K−1 (tetragonal). T...

Single crystals of EuCu2As2 and EuCu2Sb2 were grown from CuAs and CuSb self-flux, respectively. The crystallographic, magnetic, thermal and electronic transport properties of the single crystals were investigated by room-temperature x-ray diffraction (XRD), magnetic susceptibility χ versus temperature T , isothermal magnetization M versus magnetic field H , specific heat Cp(T ) and electrical r...