相关论文: Crystallization of amorphous silicon induced by me…

Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…

The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

The structural relaxation of pure amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) materials, that occurs during thermal annealing experiments, has been analysed by Raman spectroscopy and differential scanning…

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…

Amorphous silica deforms viscoplastically at elevated temperatures, as is common for brittle glasses. The key mechanism of viscoplastic deformation involves interatomic bond switching, which is known to be a thermally activated process. In…

In the preceding paper, we developed an athermal shear-transformation-zone (STZ) theory of amorphous plasticity. Here we use this theory in an analysis of numerical simulations of plasticity in amorphous silicon by Demkowicz and Argon (DA).…

We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…

Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…

We study the shear induced fluidization of amorphous solids subjected to external loading by investigating the relaxation dynamics of the deformed states using computer simulation. A simple shear deformation is employed at constant rate to…

We construct a theoretical model for low-temperature crystallization of amorphous silicate grains induced by exothermic chemical reactions. As a first step, the model is applied to the annealing experiments, in which the samples are (1)…

We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…

We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density…

Large-scale molecular dynamics simulations of shear deformation under constant pressures of amorphous silicon, PT from low-density-amorphous (LDA) to high-density-amorphous (HDA) Si, and formation of shear bands (SBs) are performed using…

This investigation extends earlier studies of a shear-transformation-zone (STZ) theory of plastic deformation in amorphous solids. My main purpose here is to explore the possibility that the configurational degrees of freedom of such…

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…

Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

Virtual melting (VM) as alternative deformation and stress relaxation mechanisms under extreme load is directly validated by molecular dynamics (MD) simulations of the simple shear of single crystal Si I at a temperature 1,383 K below the…