相关论文: Preferential site occupancy of alloying elements i…
An unusual successive phase transition from superconducting (SC) to antiferromagnetic (AF) phases was discovered via ^{75}As and ^{27}Al nuclear magnetic resonance (NMR) in (Fe_2As_2)(Ca_6(Al, Ti)_4O_y) with four (Al, Ti)O layers…
Dwell fatigue, the reduction in fatigue life experienced by titanium alloys due to holds at stresses as low as 60% of yield, has been implicated in several uncontained jet engine failures. Dislocation slip has long been observed to be an…
In all archetypical reported (001)-oriented perovskite heterostructures, it has been deduced that the preferential occupation of two-dimensional electron gases is in-plane $d_\textrm{xy}$ state. In sharp contrast to this, the investigated…
A thermodynamic model based on the law of mass action is used to calculate concentrations of elementary point defects and to determine site preferences of solute atoms in ordered alloys. Combinations of lattice vacancies, antisite atoms and…
\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric properties of (Ba, Sr)TiO$_3$. On one hand, the macroscopic…
Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining…
We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C$_{32}$ phase of the ternary alloy CaAl$_{2-x}$Si$_x$, both in the experimental range $0.6 \leq x \leq 1.2$, for…
The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
The structural and magnetic properties of the as-cast and annealed V$_{0.6-x}$Si$_x$Ti$_{0.4}$ ($x$ = 0, 0.05, 0.10, 0.15) alloy superconductors are reported here. It is found that addition of silicon to the V-Ti alloys results in eutectic…
Quantum mechanical calculations had been previously applied to predict phase stability in many ternary and multinary nitride systems. While the predictions were very accurate for the Ti-Al-N system, some discrepancies between theory and…
Substitutions of the zirconium and tin ions along with the indium-niobium and iron-niobium complexes for titanium in the barium modified NBT solid solutions impact the formation of phases in the process of the solid state synthesis and the…
We report on structural, magnetic and electronic properties of Co-implanted TiO2 rutile single crystals for different implantation doses. Strong ferromagnetism at room temperature and above is observed in TiO2 rutile plates after cobalt ion…
Magnetic and transport properties of Ti substituted La$_{0.67}$Sr$_{0.33}$MnO$_3$ are drastically affected with a change in preparation conditions. Low temperature infra-red absorption measurements reveal that this is perhaps due to…