相关论文: Transformation Pathways of Silica under High Press…
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys,…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
The hysteresis or internal friction in the deformation of crystalline solids stressed cyclically is studied from the viewpoint of collective dislocation dynamics. Stress-controlled simulations of a dislocation dynamics model at various…
Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…
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…
We present a new perspective on the crystallinity of dust in protoplanetary disks. The dominant crystallization by thermal annealing happens in the very early phases of disk formation and evolution. Both the disk properties and the level of…
We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from…
We show that two-dimensional systems of deformable particles undergo a continuous liquid-hexatic transition upon compression or cooling, but no hexatic-solid transition-even at zero temperature and high density. Numerical simulations reveal…
We present theory and simulation of simultaneous chemical demixing and phase ordering in a polymer-liquid crystal mixture in conditions where isotropic-isotropic phase separation is metastable with respect to isotropic-nematic phase…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
We study compression of coesite to pressures above 35 GPa, substantially beyond the equilibrium transition pressure to octahedral phases (8 GPa to stishovite). Experiments at room temperature showed that up to 30 GPa the metastable coesite…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
The oxygen and silicon dynamics in silica is compared via computer simulations. In agreement with experimental data and previous simulations a decoupling of oxygen and silicon dynamics is observed upon cooling. The origin of this decoupling…
We study the phase diagram of a system of $2\times 2\times 1$ hard plates on the three dimensional cubic lattice, {\em i.e.} a lattice gas of plates that each cover an elementary plaquette of the cubic lattice and occupy its four vertices,…
Serpentine minerals are important components of metamorphic rocks and promising geo-materials for nanotechnology. Lizardite, the most abundant serpentine mineral, can be transformed into chlorite during metamorphism. This intriguing phase…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
Phase separation drives the formation of biomolecular condensates in cells, which comprise many components and sometimes possess multiple phases. The equilibrium physics of phase separation is well understood, but many components in…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…