Related papers: A new structural relaxation pathway of low-density…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
The potential energy landscape (PEL) formalism is a statistical mechanical approach to describe supercooled liquids and glasses. Here we use the PEL formalism to study the pressure-induced transformations between low-density amorphous ice…
The existence of multiple amorphous states, or polyamorphism, remains one of the most debated phenomena in disordered matter, particularly regarding its microscopic origin and impact on glassy dynamics. Profiting of the enhanced data…
In this work, we provide mechanistic insight into the initial stages of formation of ice across the limit of stability of supercooled water. Such an analysis is particularly important since crystal nucleation is not a relevant mechanism…
Topological data analysis (TDA) is a new emerging and powerful tool to understand the medium range structure ordering of multi-scale data. This study investigates the density anomalies observed during cooling of liquid silica from…
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps in the understanding of the structures and phase transitions of low-dimensional water ice remain. Here we report a first principles study of confined…
More than 20 crystalline and amorphous phases have been reported for ice so far. This extraordinary polymorphism of ice arises from the geometric flexibility of hydrogen bonds and hydrogen ordering, and makes ice a unique presence with its…
In this letter we report {\it in situ} small--angle neutron scattering results on the high--density (HDA) and low-density amorphous (LDA) ice structures and on intermediate structures as found during the temperature induced transformation…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
We study the pressure-induced structural transformation of Ge$_{136}$ clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the…
Densified SiO2 glasses, obtained from different pressure and temperature routes have been annealed over a wide range of temperature far below the glass transition temperature (500$^\circ$C-900$^\circ$C). Hot and cold compressions were…
We investigate ice polyamorphism in the context of the two-dimensional Mercedes-Benz model of water. We find a first-order phase transition between a crystalline phase and a high-density amorphous phase. Furthermore we find a reversible…
The structural evolution with temperature of pure silica (SiO2), sodium-silicate (5Na2O-95SiO2, 10Na2O-90SiO2 and 25Na2O-75SiO2) and albite (15Na2O-15Al2O3-75SiO2) glasses previously densified from hot compression is monitored with a…
We have measured the lattice volume of ice VIII in different pressure-temperature pathways and found isothermal compression at low-temperature conditions makes the volume larger. Ice VIII has become its high-pressure phase with the molar…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…