Related papers: A modified W-W interatomic potential based on ab i…
We present two models for the atomic structure of inversion domain boundaries in wurzite GaN, that have not been discussed in existing literature. Using density functional theory, we find that one of these models has a lower formation…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
Temperature inversion layers are predicted to be present in ultra-hot giant planet atmospheres. Although such inversion layers have recently been observed in several ultra-hot Jupiters, the chemical species responsible for creating the…
Thin film metal-insulator-metal junctions are used in a novel approach to investigate the dissipation of potential energy of multiply charged ions impinging on a polycrystalline metal surface. The ion-metal interaction leads to excited…
A thermodynamically consistent description of induced fission pathways in the superheavy nucleus $^{296}$Lv is presented within the framework of nuclear energy-density functional theory. Using self-consistent finite-temperature…
In this work, we investigate the non-minimally coupled scenario in the context of warm inflation with quantum-corrected self-interacting potential. We transform the potential in the Jordan frame to the Einstein frame and consider a…
Self - consistent temperature dependence of the average magnetization in quantum Heisenberg ferromagnet is obtained as a first approximation of perturbation theory on an inverse radius by application of the functional method for quantum…
In the present work, the discrete flame model [1] is augmented by introducing the thermal inertia of particles in the preheating zone. The effect of particle thermal inertia on flame speed, propagation limits, and near-limits dynamics of…
The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…
We develop high temperature series expansions for the thermodynamic properties of the honeycomb-lattice Kitaev-Heisenberg model. Numerical results for uniform susceptibility, heat capacity and entropy as a function of temperature for…
Dielectronic recombination (DR) is a key atomic process which affects the spectroscopic diagnostic modelling of tungsten, most of whose ionization stages will be found somewhere in the ITER fusion reactor: in the edge, divertor, or core…
Theoretical calculations of the cooling potential of radiative cooling materials are crucial for determining their cooling capability under different meteorological conditions and evaluating their performance. To enable these calculations,…
We present in this paper the main structural features and enthalpy details for the energy profiles of the title reactions, both for the exothermic (forward) path to NH$_{3}$ formation and for the endothermic (reverse) reaction to…
We undertake herein to derive the Wigner-Wilkins [W-W] neutron/nucleus scattering kernel, a foundation stone in neutron thermalization theory, on the basis of a self-contained calculation in quantum mechanics. Indeed, a quantum-mechanical…
The screened electron-electron interaction $W_{\sigma, \sigma'}$ and the electron self-energy in an infinitesimally polarized electron gas are derived by extending the approach of Kukkonen and Overhauser. Various quantities in the…
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallisation scheme into the surrounding silicon…
The study of parametric instabilities has played a crucial role in understanding energy transfer to plasma and, with that, the development of key applications such as inertial confinement fusion. When the densities are between…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
In this study, we investigate the transition temperature of a two-component Bose-Einstein condensates by means of Cornwall-Jackiw-Tomboulis effective action formalism within the framework of the improved Hartree-Fock approximation.…
A caloric model, which describes the pressure--density--internal-energy relationship in a broad region of condensed-phase states, is applied for tungsten. As distinct from previously known caloric equations of state for this material, a new…