Related papers: Direct ab initio MD simulation of silver ion diffu…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
The electrochemical permeation test is one of the most used methods for characterising hydrogen diffusion in metals. The flux of hydrogen atoms registered in the oxidation cell might be fitted to obtain apparent diffusivities. The magnitude…
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation,…
The glass transition remains unclarified in condensed matter physics. Investigating the mechanical properties of glass is challenging because any global deformation that may result in shear rejuvenation requires an astronomical relaxation…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We investigate the dynamics of kinetically constrained models of glass formers by analysing the statistics of trajectories of the dynamics, or histories, using large deviation function methods. We show that, in general, these models exhibit…
Driven granular systems readily form glassy phases at high particle volume fractions and low driving amplitudes. We use computer simulations of a driven granular glass to evidence a re-entrance melting transition into a fluid state, which,…
We present results from molecular dynamics simulations exploring the supercooled dynamics of the Gaussian Core Model in the low- and intermediate-density regimes. In particular, we discuss the transition from the low-density…
Lithium disilicate glasses and glass-ceramics are good potential candidates for biomedical applications and solid-state batteries, and serve as models of nucleation and crystal growth. Moreover, these glasses exhibit a phase separation that…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Motivated by results of the topological theory of glasses accounting for geometric frustration, we develop the simplest possible continuum mechanical model of defect dynamics in metallic glasses that accounts for topological, energetic, and…
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…
The origin of the dramatic slowdown of dynamics near the glass transition temperature (Tg) remains a long-standing fundamental and unresolved issue in soft condensed matter. While single-molecule (SM) experiments using fluorescent probes…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Silver released from TRISO fuel particles can migrate through the SiC layer and deposit on reactor components, posing radiation hazards and operational challenges. Despite numerous proposed mechanisms, the precise pathway of silver…