Related papers: Model for crystallization kinetics: Deviations fro…
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…
The emergence upon cooling of an ordered solid phase from a liquid is a remarkable example of self-assembly, which has also major practical relevance. Here, we use a recently developed committor-based enhanced sampling method [Kang et al.,…
We suggest that in an anisotropic crystal there should be a new mechanism of dichroism related to a scissors mode, a kind of excitation observed in several other many-body systems. Such an effect should be found in crystals, amorphous…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…
Resistivity measurements are widely exploited to uncover electronic excitations and phase transitions in metallic solids. While single crystals are preferably studied to explore crystalline anisotropies, these usually cancel out in…
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…
Using a modified Lennard-Jones model for anisotropic particles, we present results of molecular dynamics simulation in two dimensions. In one-component systems, we find crystallization, a Berezinskii-Kosterlitz-Thouless phase, and a…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
Below the melting temperature $T_m$ crystals are the stable phase of typical elemental or molecular systems. However, cooling down a liquid below $T_m$, crystallization is anything but inevitable. The liquid can be supercooled, eventually…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
We study jammed near-crystalline materials composed of frictionless spheres in three dimensions. We analyze the fluctuations in positions and forces produced by small polydispersity in particle sizes. We generalize a recently developed…
An overview of the related topics of anomalous coarsening and glassy dynamics is given. In anomalous coarsening, the typical domain size of an ordered phase grows more slowly with time than the power law dependence that is usually observed,…
Vertically aligned mono-domain nematic liquid crystal elastomers contract when heated. If a temperature gradient is applied across the width of such a cantilever, inhomogeneous strain distribution leads to bending motion. We modelled the…
A model for phase transitions initiated on grain boundaries is proposed and tested against numerical simulations: this approach based on a grain explicit model (GEM) allows to consider the granular structure, yielding accurate predictions…
Over past decades, high energy X-ray diffraction techniques at synchrotron beamline offer us the unique possibility to follow concomitantly some mechanisms on the grain level in metallic materials. Crystal rotation, as one important factor…
Hexagonal layered crystalline materials, such as graphene, boron nitride, tungsten sulfate, and so on, have attracted enormous attentions, due to their unique combination of atomistic structures and superior thermal, mechanical, and…
Crystallization is observed during long molecular dynamics simulations of bent trimers, a molecular model proposed by Lewis and Wahnstr\"{o}m for ortho-terphenyl. In the crystal, the three spheres that make up the rigid molecule sit near…
Monte Carlo simulation, experiment and continuum theory are used to examine the anchoring exhibited by a nematic liquid crystal at a patterned substrate comprising a periodic array of rectangles that, respectively, promote vertical and…
The deformation and flow of disordered solids, such as metallic glasses and concentrated emulsions, involves swift localized rearrangements of particles that induce a long-range deformation field. To describe these heterogeneous processes,…