Related papers: Molecular dynamics modeling of self-diffusion alon…
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity),…
Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
We argue that semi-inclusive photo-production of a pair of hard jets via coherent diffraction in nucleus-nucleus ultra-peripheral collisions at high energy is a golden channel to study gluon saturation. The dominant contribution is the…
Stress enhanced self-diffusion of Copper on the $\Sigma$3 twin grain boundary was examined with molecular dynamics simulations. The presence of uniaxial tensile stress results in a significant reduction in activation energy for…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
Experiments, theory and atomistic simulations show that finite triple junction mobility results in non-equilibrium triple junction angles in evolving polycrystalline systems. These angles have been predicted and verified for cases where…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…
A novel continuum theory of incoherent interfaces with triple junctions is applied to study three-dimensional coupled grain boundary (GB) motion in polycrystalline materials. The kinetic relations for grain dynamics, relative sliding and…
We present the results of novel, time-resolved, in situ HRTEM observations, molecular dynamics (MD) simulations, and disconnection theory that elucidate the mechanism by which the motion of grain boundaries (GBs) in polycrystalline…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Triple junctions, line defects formed by the intersection of different grain boundaries, exist within all polycrystalline materials. While it has long been recognized that triple junctions could play an important role in microstructural…
Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
Grain rotation and grain boundary (GB) sliding are two important mechanisms for grain coarsening and plastic deformation in nanocrystalline materials. They are in general coupled with GB migration and the resulting dynamics, driven by…
Grain boundary networks and their evolution are strongly influenced by triple junctions. The defect nature of these line defects significantly affects the properties of the network, but they have not been fully characterized to date. Here,…
Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse…