Related papers: Soft Modes at the Stacking Faults in SiC Crystals
Results of the idealized mode-coupling theory for the structural relaxation in suspensions of hard-sphere colloidal particles are presented and discussed with regard to recent light scattering experiments. The structural relaxation becomes…
This work presents a physics based compact model for SiC power MOSFETs that accurately describes the I-V characteristics up to large voltages and currents. Charge-based formulations accounting for the different physics of SiC power MOSFETs…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
We investigate the dynamics of a single semiflexible filament, under the action of a compressing force, using numerical simulations and scaling arguments. The force is applied along the end to end vector at one extremity of the filament,…
We find that the hierarchical organization of the potential energy landscape in a model supercooled liquid can be related to a change in the spatial distribution of soft normal modes. For groups of nearby minima, between which fast…
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g. fcc, hcp, etc.) differ in entropy by only about $10^{-3}k_B$ per sphere (all…
Group IV heavy elements atomic layers are expected to show an interesting physical properties due to their large spin-orbit coupling (SOC). Using density functional theory (DFT) calculations with/without SOC we investigate the variation of…
We study a class of models for brittle fracture: elastic theory models which allow for cracks but not for plastic flow. We show that these models exhibit, at all finite temperatures, a transition to fracture under applied load similar to…
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…
We use large-scale simulations to investigate the dynamic fracture of silica and sodium-silicate glasses under uniaxial tension. The stress-strain curves demonstrate that silica glass is brittle whereas the glasses rich in Na show…
We estimate numerically the normal modes of the free energy in a glass of hard discs. We observe that, near the glass transition or after a rapid quench deep in the glass phase, the density of states (i) is characteristic of a marginally…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
Over the last half-century, linear viscoelastic models for crack growth in soft solids have flourished but their predictions have rarely been compared to experiments. In fact, most available models are either very approximate or cast in…
We present an experimental and theoretical study of the shape of fragments generated by explosive and impact loading of closed shells. Based on high speed imaging, we have determined the fragmentation mechanism of shells. Experiments have…
A growing list of Ce-based magnets have shown an extra and heretofore unexplained crystal electric field (CEF) mode at high energies. We describe a process whereby an optical phonon can produce a split CEF mode well above the phonon energy.…
Shear-thickening fluids (STFs) become more viscous under shear stress, which makes them useful for many engineering and scientific applications. However, their behavior under normal forces, especially when these forces are applied…
Shear stresses are the driving forces for the creation of both point and extended defects in crystals subjected to high pressures and temperatures. Recently, we observed anomalous elastic materials response in shock-compressed silicon and…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
A dynamic crack will travel in a straight path up to a material-dependent critical speed beyond which its path becomes erratic. Predicting this critical speed and discovering the origin of this instability are two outstanding problems in…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…