Related papers: A New Transferable Interatomic Potential for Molec…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
Nuclear spent fuel reprocessing generates high level radioactive waste with high Mo concentration that are currently immobilized in borosilicate glass matrices containing both alkali and alkaline-earth elements [1]. Because of its high…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
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 develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
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 introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
Applying coherent X-rays by the method of atomic-scale X-ray Photon Correlation Spectroscopy results in beam-induced dynamics in a number of oxide glasses. Here these studies are extended to rubidium and caesium borates with varying alkali…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
We study a recently introduced model of one-component glass-forming liquids whose constituents interact with anisotropic potential. This system is interesting per-se and as a model of liquids like glycerol (interacting via hydrogen bonds)…
Experimentally resolving atomic-scale structural changes of a deformed glass remains challenging owing to the disordered nature of glass structure. Here, we show that the structural anisotropy emerges as a general hallmark for different…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
For ion transport in network glasses, it is a great challenge to predict conductivities specifically based on structural properties. To this end it is necessary to gain an understanding of the energy landscape where the thermally activated…
A major challenge in the modeling of ionically conducting glasses is to understand how the large variety of possible chemical compositions and specific structural properties influence ionic transport quantities. Here we revisit and extend a…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Inorganic glasses, produced by the melt-quenching of a concoction of minerals, compounds, and elements, can possess unique optical and elastic properties along with excellent chemical, and thermal durability. Despite the ubiquitous use of…
Numerical simulation is employed to study dynamical heterogeneities in model harmonic glasses whose atoms interact via three variants of the Lennard-Jones potential (monoatomic full Lennard-Jones, soft spheres, binary mixture).…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…