Related papers: Energy of Ni/Ni$_{3}$Al Interface: a Temperature-D…
Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages…
We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO3/SrTiO3 heterostructures. The results are based on first-principles band structure calculations for a multilayer configuration with an…
Surface tension plays a ubiquitous role in phase transitions including condensation or evaporation of atmospheric liquid droplets. Especially, understanding of interfacial thermodynamics of the critical nucleus of 1 nm scale is important…
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have parameterized the third-generation Charge Optimized Many-Body…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
The development of room-temperature magnetic semiconductors is critical for advancing spintronic technologies, yet van der Waals magnets like CrI3 exhibit intrinsically low Curie temperatures (Tc = 45 K). This study employs first-principles…
The neutrino cooling and gamma heating rates are considered as an important input needed to study the final phases of the evolution of high-mass stars. The weak-interaction mediated processes, namely the $\beta$-decay and electron capture,…
In this research, it is shown that there are the necessary physical conditions to originate the returning superconductivity in the thin interface layer at the contact between the normal metal and the high temperature superconductor (N-S…
Understanding the evolution of the superconducting transition temperature in relation to doping and interaction strengths is one of the most challenging problems in high temperature superconductivity. By refining determinant quantum Monte…
We analyze the magnetic dipole contribution to atom-surface dispersion forces. Unlike its electrical counterpart, it involves small transition frequencies that are comparable to thermal energy scales. A significant temperature dependence is…
The parameters Phi and N of Miedema are quoted precise to the second decimal place and are considered very accurate after adjustment in their values to correctly predict the signs of the heats of formation of more than 500 metallic binary…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, the highest energies are obtained for mono-atomic surfaces…
The thermal dynamics induced by ultrashort laser pulses in nanoscale systems, i.e. all-optical time-resolved nanocalorimetry is theoretically investigated from 300 to 1.5 K. We report ab-initio calculations describing the temperature…
Quantum mechanical calculations based on an extended Heisenberg model are compared with ferromagnetic resonance (FMR) experiments on prototype trilayer systems Ni_7/Cu_n/Co_2/Cu(001) in order to determine and separate for the first time…
We report the superconductivity at enhanced temperature of 5.2 K in the polycrystalline sample of ZrTe3 and Ni intercalated ZrTe3. ZrTe3 is a Charge Density Wave (T = 63K) compound, which is known to superconduct only below 2K in single…
The brittleness of an aluminide diffusion coating protecting a Ren\'e 125 Ni-based polycrystalline superalloy was investigated over a wide range of temperatures in its as-received and thermally aged form. Isothermal and thermal cycled aging…
The physical processes that control the partition of released magnetic energy between electrons and ions during reconnection is explored through particle-in-cell simulations and analytical techniques. We demonstrate that the development of…
The fabrication and operation of V-based superconducting nanorefrigerators is reported. Specifically, electrons in an Al island are cooled thanks to hot-quasiparticle extraction provided by tunnel-coupled V electrodes. Electronic…