Related papers: Topological transitions during grain growth on a f…
Grain growth is a well-known and complex phenomenon occurring during annealing of all polycrystalline materials. Its numerical modeling is a complex task when anisotropy sources such as grain orientation and grain boundary inclination have…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
In textural equilibrium, partially molten materials minimise the total surface energy bound up in grain boundaries and grain-melt interfaces. Here, numerical calculations of such textural equilibrium geometries are presented for a…
In this paper, we develop a mean-field model for simulating the microstructure evolution of crystalline materials during static recrystallization. The model considers a population of individual cells (i.e. grains and subgrains) growing in a…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
The simulated self-assembly of molecular building blocks into functional complexes is a key area of study in computational biology and materials science. Self-assembly simulations of proteins using physically-motivated potentials for…
Shear coupling implies that all grain boundary (GB) migration necessarily creates mechanical stresses/strains and is a key component to the evolution of all polycrystalline microstructures. We present MD simulation data and theoretical…
We revisit the longstanding question of the onset of sediment transport driven by a turbulent fluid flow via laboratory measurements. We use particle tracking velocimetry to quantify the fluid flow as well as the motion of individual…
The topological theory of phase transitions was proposed on the basis of different arguments, the most important of which are: a direct evidence of the relation between topology and phase transitions for some exactly solvable models; an…
A systematic investigation is presented of grain boundaries and grain boundary networks in two dimensional flexible membranes with crystalline order. An isolated grain boundary undergoes a buckling transition at a critical value of the…
The transition into a glassy state of the ensemble of static, mechanically stable configurations of a tapped granular pile is explored using extensive molecular dynamics simulations. We show that different horizontal sub-regions ("layers")…
A linear bubble model of grain growth is introduced to study the conditions under which an isolated grain can grow to a size much larger than the surrounding matrix average (abnormal growth). We first consider the case of bubbles of two…
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…
Grain boundary (GB) migration stands as a linchpin process governing microstructural evolution in polycrystalline materials. Over the past decade, the concept of shear coupling, quantified through the shear coupling factor, has transformed…
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…
The thermodynamic quantities which are related to energy-level statistics are used to characterize the real-space topology of the Rice-Mele model. Through studying the energy spectrum of the model under different boundary conditions, we…
Networks embedded in space can display all sorts of transitions when their structure is modified. The nature of these transitions (and in some cases crossovers) can differ from the usual appearance of a giant component as observed for the…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…