相关论文: Vibrational properties of alpha- and sigma-phase F…
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…
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…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
Sigma-phase Fe65.9V34.1 alloy was investigated with the M\"ossbauer spectroscopy. M\"ossbauer spectra were recorded in the temperature interval of 80-300 K. Their analysis in terms of the hyperfine distribution protocol yielded the average…
Amorphous Fe-gluconate was studied by means of the X-ray diffraction and M\"ossbauer spectroscopy. Spectra measured in the temperature range between 78 and 295 K were analysed in terms of three doublets using a thin absorber approximation…
A series on nanocrystalline Fe100-xCrx alloys prepared by mechanical alloying was investigated with X-ray diffraction (XRD), scanning electron microscopy (SEM) and M\"ossbauer spectroscopy (MS) techniques. XRD and SEM were used to…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
We investigate the vibrational properties of VO2, particularly the low temperature M1 phase by first-principles calculations using the density functional theory as well as Raman spectroscopy. We perform the structural optimization using…
Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using M\"ossbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space…
Debye temperature, $\Theta_D$, of Fe-rich Fe$_{100-x}$Cr$_x$ disordered alloys with $0\le x \le 22.3$ was determined from the temperature dependence of the central shift of M\"ossbauer spectra recorded in the temperature range of 60 -- 300…
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.…
Fe-gluconate was studied by means of the M\"ossbauer spectroscopy in the temperature interval of 80-305K. The measured spectra were analyzed in terms of two subspectra and, alternatively, two distributions of the quadrupole splitting. The…
The phonon density-of-states (DOS) summarizes the lattice vibrational modes supported by a structure, and gives access to rich information about the material's stability, thermodynamic constants, and thermal transport coefficients. Here, we…
Binding of 57Fe atoms in a metallic chromium was investigated in a Cr-Fe alloy, containing less than 0.1 at% Fe enriched to ~95 % in 57Fe isotope, using 57Fe-site Mossbauer spectroscopy. The binding force was derived from the Debye…
The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa are computed using density-functional and density-functional perturbation theory within the generalized-gradient…
First-principles phonon calculations along with density functional theory (DFT) play an important role to study the dynamical and thermal properties of materials. Here, we investigate the effect of exchange correlation (XC) functionals on…
The temperature and pressure dependence of the partial density of phonon states of iron atoms in superconducting Fe1.01Se was studied by 57Fe nuclear inelastic scattering (NIS). The high energy resolution allows for a detailed observation…
We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic…