Related papers: Grain Boundary Diffusion in Copper under Tensile S…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
We propose a computational procedure for creating a stable equilibrium triple junction (TJ) with controlled grain misorientations. We apply this procedure to construct a TJ between a {\Sigma}5(210) grain boundary (GB) and two general…
In situ Electro-Chemical Scanning Tunneling Microscopy (ECSTM) and Electron Back-Scatter Diffraction analysis of the same local microstructural region were combined to study the relationships between grain boundary (GB) type and structure…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
Grain boundary self-diffusion of $^{57}$Co, $^{51}$Cr, $^{59}$Fe and $^{54}$Mn in a coarse-grained, single-phase fcc CoCrFeMnNi high entropy alloy is measured in a wide temperature range of 643 to 1273~K in both C- and B-type kinetic…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
Dislocation dynamics simulation is used to investigate the effect of grain size and grain shape on the flow stress in model copper grains. We consider grains of 1.25-10 $\mu$m size, three orientations (<135>, <100> and <111>) and three…
We develop a new Voronoi protocol, which is a space tessellation method, to generate fully dense (containing no voids) nanocrystalline models of copper (Cu) with precise grain size control; we also perform uniaxial tensile tests using…
We present a detailed analysis of the universal relationship between grain boundary (GB) free energy and GB self-diffusion coefficient derived by Borisov et al. (1964). This relationship was expressed by a simple equation that was used in…
The initiation of intergranular corrosion at various types of grain boundaries (GBs) was studied at the nanometer scale on microcrystalline copper in 1 mM HCl aqueous solution. In situ Electrochemical Scanning Tunneling Microscopy (ECSTM)…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO$_2$ nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. We begin…
We investigate the diffusion of a grain boundary in a crystalline material. We consider in particular the case of a regularly spaced low-angle grain boundary schematized as an array of dislocations that interact with each other through…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
Grain boundary complexions have been observed to affect the mechanical behavior of nanocrystalline metals, improving both strength and ductility. While an explanation for the improved ductility exists, the observed effect on strength…
Understanding the grain boundary deformation dynamics is very crucial to designing materials with stable microstructures. With this quest, the deformation behavior of coherent twin boundary under cyclic shear loading has been studied in…
Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
Faster diffusion of cations along grain boundaries is reported in the literature for a variety of acceptor-doped $AB\mathrm{O}_{3}$ perovskite-type oxides. The ratio $r$ of the activation enthalpy of grain-boundary diffusion ($\Delta…