Related papers: Solubility in Zr-Nb alloys from first-principles
Superconducting radio-frequency (SRF) resonators are critical components for particle accelerator applications, such as free-electron lasers, and for emerging technologies in quantum computing. Developing advanced materials and their…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
We have examined the local structure of PMN-PT and PZN-PT solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be explained by an interplay of cation-oxygen bonding,…
We studied the superconductivity of high-entropy Hf-Nb-Ta-Ti-Zr alloy films affected by structural order. While films deposited from the same target on a substrate with a room temperature are amorphous, and if superconducting, only at…
We present calculations of the exchange interactions and Curie temperatures in Cr-based pnictides and chalcogenides of the form CrX with X=As, Sb, S, Se and Te, and the mixed alloys CrAs$_{50}$X$_{50}$ with X=Sb, S, Se, and Te. The…
Thermoelectric (TE) materials research plays a vital role in heat-to-electrical energy conversion and refrigeration applications. Bismuth-antimony (Bi-Sb) alloy is a promising material for thermoelectric cooling. Herein, a high figure of…
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
Non-perturbative studies of the thermodynamics of strongly interacting elementary particles within the context of lattice regularized QCD are being reviewed. After a short introduction into thermal QCD on the lattice we report on the…
Weakly collisional Ar-O2 electronegative plasmas are investigated in a dc multidipole chamber. An electronegative core and an electropositive halo are observed. The density ratio of negative ions to electrons ({\alpha}) in the nondrifting…
We report the measurements of the temperature dependence of the resistivity, \rho(T), magnetic penetration depth,\lambda(T) the lower, Hc1(T), and upper, Hc2(T), critical magnetic fields, for single crystals of dodecaboride ZrB12, diboride…
Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting…
A total of 5 different half-Heusler alloys, two p-type and two n-type with the fifth a charge compensated alloy have been designed and synthesized. The thermophysical properties of these alloys have been investigated in the range 10 K to…
For certain complex superconducting systems, the superconducting properties get enhanced under mesoscopic point contacts made of elemental non-superconducting metals. However, understanding of the mechanism through which such contact…
This report concerns the energy of neutron-matter for densities below $0.15 fm^{-3}$ and temperatures at and below $10 MeV$. Separable NN-interactions are obtained by inverse scattering from the experimental phase-shifts with specified…
Understanding the properties of Au$_{10}$ clusters entails identifying the lowest energy structure at cold and warm temperatures. While functional materials operate at finite temperatures, energy computations using density functional theory…
Valence electron count (VEC) 18 half-Heusler (hH) alloys are considered promising for high-temperature thermoelectric applications due to their high Seebeck coefficient, mechanical stability, and robustness. However, their relatively large…