Related papers: Temperature effects on dislocation core energies i…
We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…
Temperature dependence of intersubband transitions in AlN/GaN multiple quantum wells grown with molecular beam epitaxy is investigated both by absorption studies at different temperatures and modeling of conduction-band electrons. For the…
Real time electron microscopy observation on morphological changes in gold nano structures deposited on Si (100) surfaces as a function of annealing temperatures has been reported. Two types of interfaces with the substrate silicon were…
Ni-Mn-based Heusler alloys, in particular all-d-metal Ni(-Co)-Mn-Ti, are highly promising materials for energy-efficient solid-state refrigeration as large multicaloric effects can be achieved across their magnetostructural martensitic…
The statistical-thermodynamic dislocation theory developed in previous papers is used here in an analysis of high-temperature deformation of aluminum and steel. Using physics-based parameters that we expect theoretically to be independent…
We study the relaxation dynamics of laser-excited non-equilibrium electron distributions in the valence- and conduction band of a dielectric. We apply Boltzmann collision integrals to trace the influence of different scattering mechanisms…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
This study explores the impact of temperature on defect dynamics in tungsten, emphasizing its application in nuclear fusion reactors as Plasma Facing Components (PFCs). Through atomistic simulations, the research elucidates the intricate…
Laser melting of semiconductors has been observed for almost 40 years; surprisingly, it is not well understood where most theoretical simulations show a laser-induced thermal process. $\textit{Ab initio}$ nonadiabatic simulations based on…
The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
The atomistic mechanisms occurring during the processes of aging and rejuvenation in glassy materials involve very small structural rearrangements that are extremely difficult to capture experimentally. Here we use in-situ X-ray diffraction…
We study numerically the nonequilibrium dynamics of the three-dimensional Heisenberg Edwards-Anderson spin glass submitted to protocols during which temperature is shifted or cycled within the spin glass phase. We show that (partial)…
The importance of a Coulomb correction to the formalism proposed by Albergo et al. for determining the temperatures of nuclear systems at break-up and the ensities of free nucleon gases is discussed. While the proposed correction has no…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
The magnetocaloric effect in exchange-coupled synthetic-antiferromagnet multilayers is investigated experimentally and theoretically. We observe a temperature-controlled inversion of the effect, where the entropy increases on switching the…
Thermoelectric devices convert temperature gradients into electrical power and vice versa, thus enabling energy scavenging from waste heat, sensing and cooling. Yet, many of these attractive applications are hindered by the limited…
We study thermal conductance and thermopower of a metallic single-electron transistor beyond the limit of weak tunnel coupling. Employing both a systematic second-order perturbation expansion and a non-perturbative approximation scheme, we…
In this study, variations with respect to temperature of the increments of enthalpy and Gibbs energy, arising in the dissolution of proteins in water, have been investigated by the methods of statistical thermodynamics. In this formalism,…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…