Related papers: Solid-state diffusion in amorphous zirconolite
Using large-scale molecular dynamics simulations for a system of $10^6$ particles, the response of a dense amorphous solid to the continuous expansion of its volume is investigated. We find that the spatially uniform glassy state becomes…
Surface diffusion on metal oxides is key in many areas of materials technology, yet it has been scarcely explored at the atomic scale. This work provides phenomenological insights from scanning tunneling microscopy on the link between…
We investigate the effect of annealed disorder on the mechanical properties and plasticity of a modeled amorphous solid by introducing a small fraction of heavy impurities into the material which resembles real experimental systems. The…
In this paper, we have formulated a phase-field model based on the grand-potential functional for the simulation of precipitate growth in the presence of coherency stresses. In particular, we study the development of dendrite-like patterns…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
We investigate the relation between the dynamical features of a supercooled liquid and those of its potential energy landscape, focusing on a model liquid with density anomalies. We consider, at fixed temperature, pairs of state points with…
The deformation and flow of disordered solids, such as metallic glasses and concentrated emulsions, involves swift localized rearrangements of particles that induce a long-range deformation field. To describe these heterogeneous processes,…
Diffusion rates through a membrane can be asymmetric, if the diffusing particles are spatially extended and the pores in the membrane have asymmetric structure. This phenomenon is demonstrated here via a deterministic simulation of a…
In this work, we use molecular dynamics simulations to study the enhancement of surface over bulk diffusion (surface enhanced diffusion) in (PbO)x(SiO2)1-x glasses. This work is motivated to better understand surface diffusion in glasses…
The dynamics of desorption from a submonolayer of adsorbed atoms or ions are significantly influenced by the absence or presence of lateral diffusion of the adsorbed particles. When diffusion is present, the adsorbate configuration is…
In a solid-state diffusional phase transformation involving nucleation and growth, the size of the critical nucleus for a homogeneous process (r*homo=r* ) has been assumed to be a time invariant constant of the transformation. The strain…
Polymorphism is ubiquitous in crystalline solids. Amorphous solids, such as glassy water and silicon, may undergo amorphous-to-amorphous transitions (AATs). The nature of AATs remains ambiguous, due to diverse system-dependent behaviors and…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
We find an order-disorder transition from crystals to disordered crystals for static packings of frictionless spheres. While the geometric indicators are mostly blind to the transition, disordered crystals already exhibit properties apart…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
We show how deeply quenching a liquid to temperatures where it is linearly unstable and the crystal is the equilibrium phase often produces crystalline structures with defects and disorder. As the solid phase advances into the liquid phase,…
Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film…
Goldstone modes in the amorphous solid state, resulting from the spontaneous breaking of translational symmetry due to random localisation of particles, are discussed. Starting from a microscopic model with quenched disorder, the broken…
We suggest that disordered framework aluminums and non-framework cations can create a disordered electrostatic potential in zeolites that can lead to a discrepancy between diffusivities measured by microscopic and macroscopic experimental…