Related papers: Segregation competition and complexion coexistence…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
This work presents a pilot study on a strained complex concentrated alloy based on refractory elements: MoNbTaTiZr. Initially, the as-cast and homogenization-annealed conditions were characterized. After casting, the alloy consists of two…
We describe the shear flow of a disordered granular material in the presence of grain fracture using the shear-transformation-zone (STZ) theory of amorphous plasticity adapted to systems with a hard-core inter-particle interaction. To this…
The results obtained from molecular dynamics simulations of the friction at an interface between polymer melts and weakly attractive crystalline surfaces are reported. We consider a coarse-grained bead-spring model of linear chains with…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the…
We numerically examine the properties of a two-dimensional system of particles which have competing long range repulsive and short range attractive interactions as a function of density and temperature. For increasing density, there are…
The work is devoted to particles dynamics simulation in a colloidal drop, when it dries on a substrate and the triple-phase boundary is fixed. Experimental observations [Deegan R. D. et. al., 2000] show a ring deposition on a solid…
Ti/Cu multilayers with periods ranging from 4 to 52.5 nm were synthesized by magnetron sputtering to examine how the period thickness affects morphology, crystallization, texture development, and preservation of periodicity. The structural…
We report the effect of interstitial fluid on the extent of segregation by imaging the pile that results after bidisperse color-coded particles are poured into a silo. Segregation is sharply reduced and preferential clumping of small…
The thermodynamic theory of dislocation/grain boundary interaction, including dislocation pile-up against, absorption by, and transfer through the grain boundary, is developed for nonuniform plastic deformations in polycrystals. The case…
In protoplanetary disks, the distribution and abundance of small (sub)micron grains are important for a range of physical and chemical processes. For example, they dominate the optical depth at short wavelengths and their surfaces are the…
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanisms of solute segregation and their impacts on material…
In this work we investigate the effects of ion accretion and size-dependent dust temperatures on the abundances of both gas-phase and grain-surface species. While past work has assumed a constant areal density for icy species, we show that…
Lateral microsegregation in a monolayer of a binary mixture of particles or macromolecules is studied by MD simulations in a generic model with the interacting potentials inspired by effective interactions in biological or soft-matter…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
Motivated by the experimental study of Tayebi et al. [Nature Mater. 11, 1074 (2012)] on phase separation of stacked multi-component lipid bilayers, we propose a model composed of stacked two-dimensional Ising spins. We study both its static…
The interfacial profile between coexisting phases of a binary mixture (A,B) in a thin film of thickness D and lateral linear dimensions L depends sensitively on both linear dimensions and on the nature of boundary conditions and statistical…