Related papers: Crystallization of amorphous silicon induced by me…
A comparison of porous structures formed from silicon (Si) wafers with different resistivities has been reported here based on the morphological studies carried out using scanning electron microscope (SEM). The porous Si samples have been…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
Since the 1970's, theories of deformation and failure of amorphous, solidlike materials have started with models in which stress-driven, molecular rearrangements occur at localized flow defects via "shear transformations". This picture is…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
Silicon wafer and multilayer-coated mirror samples were exposed to impact of drops of molten tin to examine the adhesion behavior and cleaning possibilities. The sticking of tin droplets to horizontal substrates was examined for different…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
Pressure-induced phase transformation occurs during silicon (Si) wafering processes. \b{eta}-tin (Si-II) phase is formed at high pressures, followed by the transformation to Si-XII, Si-III or/and amorphous Si ({\alpha}-Si) phases during the…
The mechanical response of solids depends on temperature because the way atoms and molecules respond collectively to deformation is affected at various levels by thermal motion. This is a fundamental problem of solid state science and plays…
Starting from an ideal crystalline state, we numerically study a nonequilibrium dynamical order- disorder transition promoted by the application of a periodic shearing protocol at low temperatures in model systems in two and three…
K-shell ionization and characteristic x-ray radiation (CXR) by high-energy electrons and positrons in oriented silicon crystals are studied using computer simulation. A method for this simulation has been developed and is described in…
We describe a dynamical phase transition occurring within a shear band at high temperature and under extremely high shear rates. With increasing temperature, dislocation deformation and grain boundary sliding is supplanted by amorphization…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We study shear yielding and steady state flow of glassy materials with molecular dynamics simulations of two standard models: amorphous polymers and bidisperse Lennard-Jones glasses. For a fixed strain rate, the maximum shear yield stress…
The influence of a stationary shear flow on the crystallization in a glassy system is studied by means of molecular dynamics simulations and subsequent cluster analysis. The results reveal two opposite effects of the shear flow on the…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
The evolution of porous structure, potential energy and local density in binary glasses under oscillatory shear deformation is investigated using molecular dynamics simulations. The porous glasses were initially prepared via a rapid thermal…
Shear localization occurs in various instances of material instability in solid mechanics and is typically associated with Hadamard-instability for an underlying model. While Hadamard instability indicates the catastrophic growth of…
While deeply supercooled liquids exhibit divergent viscosity and increasingly heterogeneous dynamics as the temperature drops, their structure shows only seemingly marginal changes. Understanding the nature of relaxation processes in this…