Related papers: Development of physics-based compositional paramet…
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balance and therefore blind to dynamical…
In glasses, atomic disorder combined with atomic connectivity makes understanding of the nature of the vibrations much more complex than in crystals or molecules. With a simple model, however, it is possible to show how disorder generates…
The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
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…
On the premise that amorphous-HEA composites could demonstrate high toughness and resistance to embrittlement akin to the phase separating glassy-solid solution composites, we develop a thermodynamics based approach to identify chemical…
The influence of strain amplitude, glass stability and thermal fluctuations on shear band formation and yielding transition is studied using molecular dynamics simulations. The model binary mixture is first gradually cooled below the glass…
Reactive magnesium oxide (MgO)-based cement (RMC) can play a key role in carbon capture processes. However, knowledge on the driving forces that control the degree of carbonation and hydration and rate of reactions in this system remains…
We review a model--based rather than phenomenological approach to low--temperature anomalies in glasses. Specifically, we present a solvable model inspired by spin--glass theory that exhibits both, a glassy low--temperature phase, and a…
We review the works devoted to third and fifth harmonic susceptibilities in glasses, namely $\chi$ (3) 3 and $\chi$ (5) 5. We explain why these nonlinear responses are especially well adapted to test whether or not some amorphous…
The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…
Stabilizing gold nanoparticles with tunable surface composition via reactive metal support interactions under ambient conditions remains a significant challenge. We discovered that a reactive glass metal interaction (RGMI) under ambient…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE)…
A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
The glass-forming ability (GFA) of alloys, colloidal dispersions, and other particulate materials, as measured by the critical cooling rate $R_c$, can span more than ten orders of magnitude. Even after numerous previous studies, the…
Alkaline earth silicate glasses $xCaO-(1-x)SiO_2$ exhibit a well marked threshold in Raman lineshapes which can be related to the onset of network rigidity as the concentration of calcium oxide $x$ is decreased. The present results are…