相关论文: Composition effect in the thermo-mechanical behavi…
The onset of structural arrest and glass formation in a concentrated suspension of silica nanoparticles in a water-lutidine binary mixture near its consolute point is studied by exploiting the near-critical fluid degrees of freedom to…
Recently, ultrastable glasses have been created through vapor deposition. Subsequently, computer simulation algorithms have been proposed that mimic the vapor deposition process and result in simulated glasses with increased stability. In…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
We use computer simulations to study the cooling rate dependence of the stability and energetics of model glasses created at constant pressure conditions and compare the results with glasses formed at constant volume conditions. To examine…
Relaxation processes significantly influence the properties of glass materials. However, understanding their specific origins is difficult, even more challenging is to forecast them theoretically. In this study, using microseconds molecular…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
Glass formation and reorientational motions are widespread, but often-neglected features of deep eutectic solvents, although both can be relevant for the technically important ionic conductivity at room temperature. Here we investigate…
Results on the dynamics of silica are presented: vibrations and relaxations. Using molecular dynamics, glass structures are generated by rapidly quenching melts below the glass transition. For the local minima of the structures the…
We use large-scale molecular dynamics simulations to study the kinetics of the liquid-gas phase separation if the temperature is lowered across the glass transition of the dense phase. We observe a gradual change from phase separated…
In this letter, we report results on the effect of temperature variations on a granular assembly through Molecular Dynamic simulations of a 2D granular column. Periodic dilation of the grains are shown to perfectly mimic such thermal…
We performed calorimetric studies of 26 metallic glasses and calculated the excess entropy and excess enthalpy with respect to their counterpart crystals. On this basis, we introduced a dimensionless entropy-based parameter {\sigma}scl,…
The influence of strain amplitude, glass stability and thermal fluctuations on shear band formation and yielding transition is studied using molecular dynamics simulations. The model binary mixture is first gradually cooled below the glass…
The regulation of temperature at the macro and microscale is a major energy-consuming process of humankind. Modern cooling systems account for 15% of the global energy consumption and are responsible for 10% of greenhouse gas emissions. Due…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
Glass stability (GS) indicates the glass reluctance or ability to crystallise upon heating; it can be characterised by several methods and parameters and is frequently used to retrieve glass-forming ability (GFA) of corresponding liquids as…
We study nonequilibrium roughening during compressive plastic flow of initially flat Cu$_{50}$Zr$_{50}$ metallic glass using large-scale molecular dynamics simulations. Roughness emerges at atomically flat interfaces beyond the yield point…
The frequency and temperature dependence of the dielectric constant, electric modulus and electrical conductivity of the transparent glasses in the composition 0.5Li2O-0.5Na2O-2B2O3 (LNBO) were investigated in the 100 Hz - 10 MHz frequency…
Three liquid crystalline equimolar mixtures are formulated, each containing the MHPOBC compound and the homolog from the 3FmHPhF6 series with m = 4, 5, and 6. The properties of the mixtures are investigated by differential scanning…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
Molecular dynamics simulations are used to investigate the effects of deformation on the segmental dynamics in an aging polymer glass. Individual particle trajectories are decomposed into a series of discontinuous hops, from which we obtain…