相关论文: Surface step effects on Si (100) under uniaxial te…
Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of…
The deposition of one silicon monolayer on the silver (111) substrate in the temperature range 150-300$^\circ$C, gives rise to a mix of (4$\times$4), ($2\sqrt{3}\times 2\sqrt{3}$)R30$^\circ$ and ($\sqrt{13}\times\sqrt{13}$)R13.9$^\circ$…
The line-tension effects on heterogeneous nucleation are considered when a spherical lens-shaped nucleus is nucleated on top of a spherical substrate and on the bottom of the wall of a spherical cavity. The effect of line tension on the…
Nanoindentation techniques recently developed to measure the mechanical response of crystals under external loading conditions reveal new phenomena upon decreasing sample size below the microscale. At small length scales, material…
Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of…
Silicon (Si) is one of the most abundant elements on Earth, and it is the most important and widely used semiconductor, constituting the basis of modern electronic devices. Despite extensive study, some properties of Si remain elusive. For…
This paper describes COMSOL simulations of the stress and crack development in the area where a masonry wall supports a floor. In these simulations one of the main material properties of calcium silicate, its E-value, was assigned randomly…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
Bunching and meandering instability of steps at the 4H-SiC(0001) surface is studied by the kinetic Monte Carlo simulation method. Change in the character of step instability is analyzed for different rates of particle jumps towards step. In…
The thermally activated motion of dislocations across fields of obstacles distributed at random and in a correlated manner, in separate models, is studied by means of computer simulations. The strain rate sensitivity and strength are…
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion…
The surface stress can have important effects on the elastic properties of nano-sized structures. Here we analyze the effect of surface stress on Mode-3 crack displacement and stress-field solutions under the assumption of linear…
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the…
Valley-orbit coupling is a key parameter for a silicon quantum dot in determining its suitability for applications in quantum information processing. In this paper we study the effect of interface steps on the magnitude and phase of…
The application of pressure has been demonstrated to induce intriguing phase transitions in topological nodal-line semimetals. In this work we analyze how uniaxial pressure affects the topological character of BaSn2 , a Dirac nodal-line…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
Shear banding, or localization of intense strains along narrow bands, is a plastic instability in solids with important implications for material failure in a wide range of materials and across length-scales. In this paper, we report on a…
The surface stress and the contact potential differences of elastically deformed faces of Al, Cu, Au, Ni, and Ti crystals are calculated within the modified stabilized jellium model using the self-consistent Kohn-Sham method. The obtained…
The uniaxial structure of Si and Ge (001) facets leads to nontrivial topological properties of steps and hence to interesting equilibrium phase transitions. The disordered flat phase and the preroughening transition can be stabilized…
We analyze the dynamics of crystal surfaces in the presence of electromigration. From a phase field model with a migration force which depends on the local geometry, we derive a step model with additional contributions in the kinetic…