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Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
Understanding the coupled thermo-mechanical behaviour of compacted granular beds can benefit various industrial applications, such as pebble bed design in fusion reactors. In this study, a thermo-mechanical discrete element method based on…
Most technologically useful materials are polycrystalline microstructures composed of a myriad of small monocrystalline grains separated by grain boundaries. The energetics and connectivities of grain boundaries play a crucial role in…
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…
Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain…
We study the branching of twins appearing in shape memory alloys at the interface between austenite and martensite. In the framework of three-dimensional non-linear elasticity theory, we propose an explicit, low-energy construction of the…
Previous studies demonstrate that grain-boundary sliding could accelerate creep rate and give rise to large internal stresses that can lead to damage development, e.g. formation of wedge cracks. The present study provides more insight into…
Electron pairing and ferromagnetism in various cluster geometries are studied with emphasis on tetrahedron and square pyramid under variation of interaction strength, electron doping and temperature. These exact calculations of charge and…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
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),…
The martensitic transformation is one of the most important phenomena in metals science due to its essential contribution to the strength of steels and most engineering alloys. Yet the basic, atomistic mechanisms leading to martensite…
The nuclear photo-emulsion technique is used to study the information carried by the medium energy nucleons produced in heavy ion collisions. Multiplicity, energies as well as the angular distribution of this type of particles are measured.…
Couplings between relative motion and internal structures are known to affect fusion barriers by dynamically modifying the densities of the colliding nuclei. The effect is expected to be stronger at energies near the barrier top, where…
The purpose of this study is to propose a modified micromorphic continuum model for granular materials based on a micromechanics approach. In this model, Cauchy stress and the couple stress are symmetric conjugated with the symmetric strain…
The grain boundary network of nanocrystalline Cu foils was modified by the systematic application of cyclic loadings and elevated temperatures having a range of magnitudes. Most broadly, the changes to the boundary network were directly…
GBs evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic…
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…