Related papers: Calculation of solubility in titanium alloys from …
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical and thermal conductivities were obtained in the \textit{ab initio}…
We derive Tsallis entropy, Sq, from universal thermostat independence and obtain the functional form of the corresponding generalized entropy-probability relation. Our result for finite thermostats interprets thermodynamically the subsystem…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
Determination of temperature from experimental data has become important in searches for critical phenomena in heavy ion collisions. Widely used methods are ratios of isotopes (which rely on chemical and thermal equilibrium), population…
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…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
We measured the temperature dependent equilibrium vacancy concentration using in-situ positron annihilation spectroscopy in order to determine the enthalpy $H_\text{f}$ and entropy $S_\text{f}$ of vacancy formation in elementary fcc-La. The…
The specific heat and the compressibility for the integrable t-J model are calculated showing Luttinger liquid behavior for low temperatures. A Trotter-Suzuki mapping and the quantum transfer matrix approach are utilized. Using an algebraic…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
We use first-principles scattering calculations based upon wave-function matching and implemented with a tight-binding MTO basis to evaluate the orbital Hall conductivity $\sigma_{\rm oH}$ for Ti, V, Cr, Cu and Pt metals with…
Although electron energy loss near edge structure analysis provides a tool for experimentally probing unoccupied density of states, a detailed comparison with simulations is necessary in order to understand the origin of individual peaks.…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
We use a path integral approach to calculate the superfluid density of a Bose lattice gas in the limit where the number of atoms per site is large. Our analytical expressions agree with numerical results on small systems for low…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…