相关论文: Uncommon clustering in dilute Ti-Fe alloys

Fe-B-Si system is a matrix for synthesis of new functional materials with exceptional magnetic and mechanical properties. Progress in this area is associated with the search for optimal doping conditions. This theoretical and experimental…

The presence of first sharp diffraction peaks in the partial structure factors is investigated in computer simulations of molten mixtures of alkali halides. An intermediate range ordering appears for the Li+ ions only, which is associated…

Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…

We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…

Phase field crystal methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…

Mechanism of solute-enriched clusters formation in neutron-irradiated pressure vessel steels is proposed and developed in case of Fe-Cu model alloys. We show that the obtained results are in a good agreement with available experimental data…

We reduce the dynamics of an ensemble of mean-coupled Stuart-Landau oscillators close to the synchronized solution. In particular, we map the system onto the center manifold of the Benjamin-Feir instability, the bifurcation destabilizing…

The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid…

Seismic observations show a reduced compressional-wave gradient at the base of the outer core relative to the preliminary reference Earth model and seismic wave asymmetry between the east-west hemispheres at the top of the inner core. Here,…

Transformations in bcc-$\beta$, hcp-$\alpha$, and the $\omega$ phases of Ti alloys are studied using Density Functional Theory for pure Ti and Ti alloyed with Al, Si, V, Cr, Fe, Cu, Nb, Mo, and Sn. The $\beta$-stabilization caused by…

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…

Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which O atoms are at midpoints of all of its edges, in excellent…

Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we…

Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…

We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…

The phase separation behaviors from the single B2 ordered phase into the two separate B2 and L2$_1$ ordered phases in the X-Al-Ti (X: Fe, Co, and Ni) alloys are analyzed using the cluster variation method (CVM) with the interaction energies…

Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…

We investigate the ground state properties of Invar alloys via detailed study of the electronic structure of Fe$_{1-x}$Ni$_x$ alloys ($x$ = 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.9) employing $x$-ray photoelectron spectroscopy (XPS). While all the…

Composite quantum materials are the ideal examples of multifunctional systems which simultaneously host more than one novel quantum phenomenon in physics. Here, we present a combined theoretical and experimental study to demonstrate the…

Local composition fluctuations in random alloys become crucial when one or more dimensions are reduced to the nanoscale. Using extended H\"uckel theory, we study the semiconductor random alloy SiGe sandwiched between Si due to its relevance…