Related papers: Atomistic study of dislocation formation during Ge…
Equations for dislocation evolution bridge the gap between dislocation properties and continuum descriptions of plastic behavior of crystalline materials. Computer simulations can help us verify these evolution equations and find their…
The article consists of four sections all dealing with the computational modeling of the sputtering process. The first section deals with the difference in Bismuth atomic layer deposition at different polar angle and ion flounce. In the…
Understanding the interplay of structural and electronic symmetry breaking in Fe-based high temperature superconductors remains of high interest. In this work we grow strain-patterned multilayer FeSe thin films in a range of thicknesses…
Immense interests in thin-film fabrication for industrial applications have driven both theoretical and computational aspects of modeling its growth with an aim to design and control film's surface morphology. Oftentimes, smooth surface is…
A possible mechanism for the formation of a 90{\deg} misfit dislocation at the Ge/Si(001) interface through homogeneous nucleation is identified from atomic scale calculations where a minimum energy path connecting the coherent epitaxial…
The random deposition model must be enriched to reflect the variety of surface roughness due to some material characteristics of the film growing by vacuum deposition or sputtering. The essence of the computer simulation in this case is to…
Solids with spatial variations in the crystalline axes naturally evolve into cells or grains separated by sharp walls. Such variations are mathematically described using the Nye dislocation density tensor. At high temperatures,…
The results of STM and RHEED studies of a thin Ge film grown on the Si/Si(001) epitaxial layers with different surface relief are presented. Process of the partial stress relaxation was accompanied by changes in the surface structure of the…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material…
Broadening the variety of two-dimensional (2D) materials and improving the synthesis of ultrathin films are crucial to the development of the semiconductor industry. As a state-of-the-art 2D material, Ga2Se2 has attractive optoelectronic…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…
Active room temperature diffusion-less climb of the <a> edge dislocations in model Mg-Al alloys was observed using molecular dynamics simulations. Dislocations on prismatic and pyramidal I planes climb through the basal plane to overcome…
Si-doped GaN films were grown on $\textit{c}$-sapphire by rf magnetron reactive co-sputtering of GaAs and Si at various partial pressures of N$_2$ in Ar-N2 growth atmosphere and their epitaxial character was ascertained by phi-scans. Energy…
Crystal plasticity of sub-micron finite volumes is characterized by the flow of emergent dislocation defects, giving rise to size effects in mechanical properties and avalanche phenomena. In this chapter, we present a minimal model for…
Atomic crystals with dislocations deform plastically at low stresses via dislocation glide. Whether dislocation glide occurs in macroscopic frictional granular media has remained unknown. The discrete element method is employed to simulate…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
The results of RHEED, FTIR and Raman spectroscopy study of silicon and germanium films with the thickness up to 200 nm grown from molecular beams on dielectric Si$_3$N$_4$/SiO$_2$/Si(001) substrates are presented. Noticeable changes of the…