相关论文: Cooling-Rate Effects in Sodium Silicate Glasses: B…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and…
We present the results of a molecular dynamics computer simulation in which we investigate the dynamics of silica. By considering different system sizes, we show that in simulations of the dynamics of this strong glass former surprisingly…
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…
We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition temperature T_g. Brute-force molecular…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
We have investigated the glassy behavior of a molecular crystal built up with chloroadamantane molecules. For a simple model of this molecule and a rigid fcc lattice a MD simulation was performed from which we obtained the dynamical…
We studied a set of float glass samples prepared with different fictive temperature by previous annealing around the glass transition temperature. We compared the results to previous measurements on a series of amorphous silica samples,…
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…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Molecular dynamics simulations were performed to study the effects of Si solute on the glass formation and crystallization of Pd liquid. Pure Pd sample prepared by quenching process with cooling rate of $10^{13}$ K/s can be in an amorphous…
Although experiments can offer some fingerprints of the atomic structure of glasses (coordination numbers, pair distribution function, etc.), atomistic simulations are often required to directly access the structure itself (i.e., the…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
Diverse material classes exhibit practically identical behavior when made viscous upon cooling toward the glass transition, suggesting a common theoretical basis. The first-principles scaling laws that have been proposed to describe the…
We investigate a binary Lennard-Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate gamma. By varying gamma over almost four decades we study the influence of the…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…