相关论文: Characterization of the complex ion dynamics in li…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
We present a detailed analysis of the ion hopping dynamics and the related nearby oxygen dynamics in a lithium meta silicate glass via molecular dynamics simulation. For this purpose we have developed numerical techniques to identify ion…
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…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
The available sites for ions in a typical disordered ionic conductor are determined. For this purpose we devised a straightforward algorithm which via cluster analysis identifies these sites from long time ionic trajectories below the glass…
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…
Within the mode-coupling theory for ideal glass-transitions, the mean-squared displacement and the correlation function for density fluctuations are evaluated for a colloidal liquid of particles interacting with a square-well potential for…
The existence of conduction channels in lithium silicate (Li_2O)(SiO_2) is investigated. Regions of the system where many different ions pass by form channels and are thus spatially correlated. For a closer analysis the properties of the…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
We present a systematic characterization of the fractal conduction pathways governing ionic transport in a non-crystalline solid below the glass-transition temperature. Using classical molecular dynamics simulations of lithium metasilicate,…
Commercially used carbonate-based electrolytes in lithium-ion batteries are susceptible to many challenges, including flammability, volatility, and lower thermal stability. Solvated ionic liquids of LiTFSI salt (lithium…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
We perform molecular dynamics simulations to study lithium dynamics in a model of LiPO$_3$ glass at temperatures below the glass transition. A straightforward analysis of the ionic trajectories shows that lithium diffusion results from…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
Electron irradiation enables quantitative control over the plastic flow dynamics of silicate glasses, even far below the glass transition temperature. Through stress-relaxation experiments spanning ambient to near-glass-transition…
We study theoretically and numerically a family of multi-point dynamic susceptibilities that quantify the strength and characteristic lengthscales of dynamic heterogeneities in glass-forming materials. We use general theoretical arguments…
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…