相关论文: Temperature effects on dislocation core energies i…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
The influence of the transient thermal effects on the partition of the energy of selfrecoils in germanium and silicon into energy eventually given to electrons and to atomic recoils respectively is studied. The transient effects are treated…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $\beta$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…
The effect of electron irradiation on 2D materials is an important topic, both for the correct interpretation of electron microscopy experiments and for possible applications in electron lithography. After the importance of including…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We investigate the energetics of the single-period and double-period core reconstructions of the 90-degree partial dislocation in the homopolar semiconductors C, Si, and Ge. The double-period geometry is found to be lower in energy in all…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations,…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
The effect of temperature on two-dimensional plasmons in large-area AlGaN/GaN plasmonic crystals was studied experimentally. With the temperature increase the resonant plasmon frequency redshifts due to the strong temperature dependence of…
The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation…
Within a self-consistent thermal model using an isospin and momentum dependent interaction (MDI) constrained by the isospin diffusion data in heavy-ion collisions, we investigate the temperature dependence of the symmetry energy…
The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have…
This contribution is a brief introduction to nonthermal effects related to modifications of the interatomic potential upon ultrafast excitation of the electronic system of solids, primarily focusing on the swift heavy ion track problem. We…
We describe measurements of 100 nK temperature oscillations at room temperature, driven at the complex interface between p-doped Germanium, a nm size metal layer, and an electrolyte. We show that heat is deposited at this interface by…