相关论文: Preferential site occupancy of alloying elements i…
Ab initio calculations of formation energy and mixing energy for (Nd,R)2(Fe,Co)14B [R = rare-earth elements other than Nd] are presented to address the site preference of dopants and the corresponding magnetic properties. Contrasting trends…
Tetrahedrite-based ($\textrm{Cu}_{12}\textrm{Sb}_{4}\textrm{S}_{13}$) materials are candidates for good thermoelectric generators due to their intrinsic, very low thermal conductivity and high power factor. One of the current limitations is…
The composition and site occupancy of Mg within ordered {\delta} precipitates in a model Al Mg Li alloy have been characterized by atom probe microscopy and first-principles simulations. The concentration in the precipitates is found to be…
A tile Hamiltonian (TH) replaces the actual atomic interactions in a quasicrystal with effective interactions between and within tiles. We study Al-Co-Ni and Al-Co-Cu decagonal quasicrystals described as decorated Hexagon-Boat-Star (HBS)…
Intermetallic YCo$_2$ compound is a Pauli exchange-enhanced paramagnet. Structural and magnetic properties of rapidly quenched YCo$_2$ and YCo$_2$ alloyed with Nb or Ti are presented. Samples produced by melt spinning have been…
The pressure-temperature phase diagram of an intermediate-valence compound YbPd was revealed via simultaneous ac-calorimetry and electrical resistivity measurements. Two successive structural phase transition temperatures, $T_1$ = 125 K and…
We study critical and magnetic properties of a bilayer Ising system consisting of two triangular planes A and B, with the antiferromagnetic (AF) coupling $J_{\rm A}$ and the ferromagnetic (FM) one $J_{\rm B}$ for the respective layers,…
Conventional Oxide dispersion strengthened steels are characterized by thermally stable, high density of Y-Ti-O nanoclusters, which are responsible for their high creep strength. Ti plays a major role in obtaining a high density of…
We use first-principles total-energy calculations based on density functional theory to study the site occupancy and magnetic properties of Al-substituted $M$-type strontium hexaferrite SrFe$_{12-x}$Al$_{x}$O$_{19}$ with $x=0.5$ and…
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the…
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
Exchange bias (EB) shifts are commonly reported for the ferromagnetic (FM)/antiferromagnetic (AFM) bilayer systems. While stoichiometric ordered Sm$_{2}$NiMnO$_{6}$ (SNMO) and BaTiO$_{3}$ (BTO) are known to possesses FM and diamagnetic…
On the basis of the density functional calculations in combination with the supercell approach, we report on a complete study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
We demonstrate that first-principles based adiabatic continuation approach is a very powerful and efficient tool for constructing topological phase diagrams and locating non-trivial topological insulator materials. Using this technique, we…
We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear…
We employ {\it ab-initio} fully-relativistic electronic structure calculations to study the stability of the Weyl points in the momentum space within the class of the half-metallic ferromagnetic full Heusler materials, by focusing on…