相关论文: Preferential site occupancy of alloying elements i…

We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…

To sum up, we show in the present paper that magnetic response in Nb$_2$O$_2$F$_3$ at the high-temperatures ($T>$90 K) is related to the orbital selective regime, when part of the electrons form molecular orbitals while other electrons have…

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…

Effect of site-selective substitution of Ti in Cu on the thermal stability of CuTi alloy is investigated using classical molecular dynamics simulations with Embedded Atom Method potentials. It has been observed experimentally that melting…

Spectral data on early type galaxies is analyzed for chemical abundance with an emphasis on obtaining detailed abundances for the elements O and Si in addition to C, N, Na, Mg, Ca, Fe, and Ba. The abundance trends with velocity dispersion…

First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…

We performed systematic studies of the combined effects of annealing/quenching temperature ({\itshape T}$_{A/Q}$) and T = Ni, Rh substitution ({\itshape x}) on the physical properties of Ca(Fe$_{1-x}$T$_{x}$)$_{2}$As$_{2}$. We constructed…

Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…

We present first-principles results on the electronic and magnetic properties of the cubic bulk $\beta$-phase of iron(III) oxide (Fe$_2$O$_3$). Given that all Fe-Fe magnetic couplings are expected to be antiferromagnetic within this…

Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…

The composition dependence of the structural transition between the monoclinic 1T$^{\prime}$ and orthorhombic T$_{d}$ phases in the Mo$_{1-x}$W$_{x}$Te$_{2}$ Weyl semimetal was investigated by elastic neutron scattering on single crystals…

The magnetic lattice of mixed-valence Mn ions in La$_{0.7}$Sr$_{0.3}$MnO$_3$ is selectively diluted by partial substitution of Mn by Al or Ti. The ferromagnetic transition temperature and the saturation moment decreases with substitution in…

Alkali metal $\beta$/$\beta^{\prime\prime}$ aluminas are among the fastest ionic conductors, yet little is understood about the role of defects in the ion transport mechanism. Here, we use density functional theory (DFT) to investigate the…

The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the…

The recent discovery of antiferromagnetic (AFM) topological insulator (TI) MnBi$_2$Te$_4$ has triggered great research efforts on exploring novel magnetic topological physics. Based on first-principles calculations, we find that the…

Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…

The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…

The Y33.33Ni66.67-xAlx system has been investigated in the region 0 <= x <= 33.3. The alloys were synthesized by induction melting. Phase occurrence and structural properties were studied by X-Ray powder Diffraction (XRD). The Al solubility…

The preference for the occupation of solute atoms like B, C, N, and O at various sites in iron is generally explained by the size of the solute and the volume available for the solute atoms to occupy. Such an explanation based on the size…

Structural, impedance, ferroelectric and magnetic properties were examined in multiferroic Bi_{2}Fe_{4(1-x)}Co_{4x}O_{9} (0$\leq$x$\leq$0.02) ceramics synthesized via solid-state reaction method. X-ray diffraction analysis and Rietveld…