Related papers: Efficient sampling method for multi-component ZrCu…
An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well…
We perform molecular dynamics (MD) simulations of the crystallization process in binary Lennard-Jones systems during heating and cooling to investigate atomic-scale crystallization kinetics in glass-forming materials. For the cooling…
We present x-ray photon correlation spectroscopy measurements of the atomic dynamics in a Zr67Ni33 metallic glass, well below its glass transition temperature. We find that the decay of the density fluctuations can be well described by…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
The use of probe molecules to extract the local dynamical and structural properties of complex dynamical systems is an age-old technique both in simulations and experiments. A lot of important information which is not immediately accessible…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
The understanding of thermodynamic glass transition has been hindered by the lack of proper models beyond mean-field theories. Here, we propose a three-dimensional lattice glass model on a simple cubic lattice that exhibits the typical…
We introduce a lattice spin model where frustration is due to multibody interactions rather than quenched disorder in the Hamiltonian. The system has a crystalline ground state and below the melting temperature displays a dynamic behaviour…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…
We explore the glassy dynamics of soft colloids using microgels and charged particles interacting by steric and screened Coulomb interactions, respectively. In the supercooled regime, the structural relaxation time $\tau_\alpha$ of both…
Precipitation kinetics of Al3Zr and Al3Sc in aluminum supersaturated solid solutions is studied using cluster dynamics, a mesoscopic modeling technique which describes the various stages of homogeneous precipitation by a single set of rate…
Slow relaxation and glassiness have been the focus of extensive research attention, along with popular and technological interest, for many decades. While much understanding has been attained through mean-field and mode-coupling models,…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
Matter at intermediate baryon densities and low temperatures is notoriously hard to tackle theoretically. Whereas lattice methods cannot cover more than rather small densities, perturbative methods are only applicable at much higher…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
We previously introduced a conformational sampling method, a multi-dimensional virtual-system coupled molecular dynamics (mD-VcMD), to enhance conformational sampling of a biomolecular system by computer simulations. Here, we present a new…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…