Related papers: The Excess Heat Capacity in Glass-forming Liquid S…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
Nanoclusters can form and grow by nanocluster-monomer (condensation) and nanocluster-nanocluster (coagulation) collisions. During growth, product nanoclusters have elevated thermal energies due to potential and thermal energy exchange…
The existence of a 'crossover region' in glass-forming liquids has long been considered as a general phenomenon that is as important as the glass transition. One potential origin for the crossover behavior is a liquid-to-liquid phase…
Using a novel thermodynamic integration scheme, we compute the excess free energy, $\gamma$, of a glass-forming, binary Lennard-Jones liquid in contact with a frozen amorphous wall, formed by particles frozen into a similar structure as the…
The slowing down of molecular dynamics when approaching the glass transition generally proceeds much stronger than expected for thermally activated motions. This strange phenomenon can be formally ascribed to a temperature-dependent…
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…
The high cooling rate needed for preparing the metallic glass (MG) makes the nonequilibrium nature of glass formation more prominent and requires a better quenching technique than ever before. Here, we formulate the cooling process in an…
In supercooled liquids, at a temperature between the glass transition temperature Tg and the melting point Tm, thermodynamic properties remain continuous, while dynamic behavior exhibits anomalies. The origin of such thermodynamics-dynamic…
Whether the glass transition is caused by an underlying singularity or is a purely kinetic phenomenon is a significant outstanding question. Studying an atomistic glass former, we introduce a sampling method to access temperatures…
For a deeply supercooled liquid just above its glass transition temperature, we present a simple thermodynamic model, where the deeply supercooled liquid is assumed to be a mixture of solid-like and liquid-like micro regions. The mole…
We present the evolution of the initial (up to ~ 10 kbar) hydrostatic, pressure dependencies of T_c and of the ambient pressure jump in the heat capacity associated with the superconducting transition as a function of Na - doping in the…
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…
We study the equilibrium thermodynamics of quantum hard spheres in the infinite-dimensional limit, determining the boundary between liquid and glass phases in the temperature-density plane by means of the Franz-Parisi potential. We find…
Classification of glass-forming liquids based on the dramatic change in their properties upon approach to the glassy state is appealing, since this is the most conspicuous and often-studied aspect of the glass transition. Herein, we show…
We study the nature of the glass transition by cooling model atomistic glass formers at constant rate from a temperature above the onset of glassy dynamics to $T=0$. Motivated by the East model, a kinetically constrained lattice model with…
The heat capacity of superconducting Na(x)CoO(2)*yH(2)O was measured and the data are discussed based on three different models: The thermodynamic Ginzburg-Landau model, the BCS theory, and a model including the effects of line nodes in the…
The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
The classic Kob-Andersen (KA) binary Lennard-Jones mixtures which are designed to prevent crystallization has been extensively studied in simulation of slow dynamics. Although crystallization can occur if a liquid system is cooled slowly,…