Related papers: Solubility in Zr-Nb alloys from first-principles
The Equation of State of Quantum Chromodynamics with $N_f=3$ flavours is determined non-perturbatively with a precision of about $0.5\%-1.0\%$ in the range of temperatures between 3 GeV and 165 GeV. The computation is carried out by…
Based on the first principle calculation, we propose a new class of high-$T_c$ half-heusler ferromagnets NiMnZ (Z = Si, P, Ge, As). The structural and magnetic properties are investigated through the calculation of the electronic structure,…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
Motivated by the wide applications of thermal stability and phase transition, we investigate thermodynamic properties of charged BTZ black holes. We apply the standard method to calculate the heat capacity and the Hessian matrix and find…
Silicate hybrid materials were prepared by the sol-gel process with the addition of x wt% of zirconium propoxide (x = 0 and 1). The thermal behavior as well as the influence of Zr addition was studied by thermal gravimetric analysis and…
Phase diagrams of fully ionized binary ionic mixtures are considered within the framework of the linear mixing formalism taking into account recent advances in understanding quantum one-component plasma thermodynamics. We have followed a…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap $E_{g}$ of $\sim$0.54 eV.…
We extract values for the free symmetry energy as a function of the fragment size (the proton number Z) from antisymmetrized molecular dynamics (AMD) calculations of calcium collisions. Simple statistical physics describe well the…
Issues pertinent to the miscibility gap at 800K in a Fe73.7Cr26.3 alloy viz. the kinetics of the phase decomposition and borders of the latter were investigated by means of the M\"ossbauer-effect spectroscopy. The kinetics was revealed to…
Perovskite material such as BCZT (Ba$_{0.875}$Ca$_{0.125}$(Zr$_{0.125}$Ti$_{0.875}$)O$_{3}$) is well known for its high value of piezoceramic properties and Curie temperature which has potential applications in sensors, actuators,…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
We present a first principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in the semiconductor alloy Cd(1-x)Zn(x)Te with x<0.13. The alloy is represented by a…
The thermodynamic properties of the bilayer Sr$_3$Ru$_2$O$_7$ at very low temperatures are investigated by a realistic tight-binding model with the on-site interactions treated at the mean-field level. Due to the strong spin-orbit coupling,…
Equilibration of highly excited baryon-rich matter is studied within the microscopic model calculations in A+A collisions at energies of BES, FAIR and NICA. It is shown that the system evolution from the very beginning of the collision can…
The temperature dependence of the chiral condensate in isospin-symmetric nuclear matter at varying baryon densities is investigated starting from a realistic free energy density of the correlated nuclear many-body system. The framework is…
In this work, Ni50Al50 alloy is taken into consideration as potential brazing material for joining ZrB2 ultra-high temperature ceramic. The results of experimental study on high temperature interfacial phenomena between molten binary…
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show…