Related papers: Direct ab initio MD simulation of silver ion diffu…
By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction,…
We analyze a simple dynamical model of glasses, based on the idea that each particle is trapped in a local potential well, which itself evolves due to hopping of neighbouring particles. The glass transition is signalled by the fact that the…
We show that the dynamics of kinetically constrained models of glass formers takes place at a first-order coexistence line between active and inactive dynamical phases. We prove this by computing the large-deviation functions of suitable…
Electrical conductivity of dry, slow cooled (AgPO$_3$)$_{1-x}$(AgI)$_x$ glasses is examined as a function of temperature, frequency and glass composition. From these data compositional trends in activation energy for conductivity E$_A$(x),…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
Deep saline aquifers are one of the best options for large-scale and long-term hydrogen storage. Predicting the diffusion coefficient of hydrogen molecules at the conditions of saline aquifers is critical for modelling hydrogen storage. The…
We study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…
Sympathetic cooling of trapped ions has become an indispensable tool for quantum information processing and precision spectroscopy. In the simplest situation a single Doppler-cooled ion sympathetically cools another ion which typically has…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
Ice formation is one of the most common and important processes on earth and almost always occurs at the surface of a material. A basic understanding of how the physicochemical properties of a material's surface affect its ability to form…
Results obtained from the optical absorption and photoluminescence (PL) spectroscopy experiments have shown the formation of excitons in the silver-exchanged glass samples. These findings are reported here for the first time. Further, we…
Materials with a low thermal conductivity are important for a variety of applications such as thermal barrier coatings and thermoelectrics, and understanding the underlying mechanisms of low heat transport, and relating them to structural…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
We demonstrate that structures made of light can be used to coherently control the motion of complex molecules. In particular, we show diffraction of the fullerenes C60 and C70 at a thin grating based on a standing light wave. We prove…
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…