Related papers: Crystallization of amorphous silicon induced by me…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
We extend our earlier shear-transformation-zone (STZ) theory of amorphous plasticity to include the effects of thermally assisted molecular rearrangements. This version of our theory is a substantial revision and generalization of…
Amorphous solids are ubiquitous among natural and man-made materials. Often used as structural materials for their attractive mechanical properties, their utility depends critically on their response to applied stresses. Processes…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
We investigate the crystallization of crosslinked and entangled polymers under external deformation using a coarse-grained poly(vinyl alcohol) (CG-PVA) model and molecular dynamics simulations. Following uniaxial deformation, the systems…
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…
Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…
Strain in a material induces shifts in vibrational frequencies, which is a probe of the nature of the vibrations and interatomic potentials, and can be used to map local stress/strain distributions via Raman microscopy. This method is…
Some results on damage build up in, and amorphization of, Si, induced by 25-30 keV Al$_5^-$, Si$_5^-$ and Cs$^-$ ions, at room temperature, are reported. We show that at low energy, amorphization is a nucleation and growth process, based on…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
The plastic deformation of amorphous solids is mediated by localized shear transformations involving small groups of particles rearranging irreversibly in an elastic background. We introduce and compare three different computational methods…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
Amorphous silicon contains tunneling two-level systems, which are the dominant energy loss mechanisms for amorphous solids at low temperatures. These two-level systems affect both mechanical and electromagnetic oscillators and are believed…
Plastic flow in amorphous solids is known to be carried by localized shear transformations (STs) which have been proposed to preferentially initiate from some defect units in the structure, akin to dislocations and point defects in…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
Plastic deformation of metallic glasses performed well below the glass transition temperature leads to the formation of shear bands as a result of shear localization. It is believed that shear banding originates from individual stress…