Related papers: Wedge disclination description of emergent core-sh…
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…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Copper nanolines fabricated by the damascene process are commonly used as interconnects in advanced electronic devices. The copper resistivity increases above the bulk value because of confinement, in detriment of performance. Recent…
It is well known that the twinning is an important mode of plastic deformation in nanocrystalline materials. As a result, it is expected that the twin can interact with different grain boundaries (GBs) during the plastic deformation.…
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…
Using the recently developed so-called White Bear version of Rosenfeld's Fundamental Measure Theory we calculate the depletion potentials between a hard-sphere colloidal particle in a solvent of small hard spheres and simple models of…
Colloidal gels, like many other soft and disordered solids derive their mechanical properties not only from the strength of interparticle attraction, but also from the symmetry of the forces that constrain particle motion. While non-central…
We develop an irreversible thermodynamics framework for the description of creep deformation in crystalline solids by mechanisms that involve vacancy diffusion and lattice site generation and annihilation. The material undergoing the creep…
Important physical observations in rupture dynamics such as static fault friction, short-slip, self-healing, and supershear phenomenon in cracks are studied. A continuum model of rupture dynamics is developed using the field dislocation…
We investigate the depinning transition occurring in dislocation assemblies. In particular, we consider the cases of regularly spaced pileups and low angle grain boundaries interacting with a disordered stress landscape provided by solute…
Bulk-boundary correspondence is the emergence of features at the boundary of a material that are dependent on and yet distinct from the properties of the bulk of the material. The diverse applications of this idea in topological insulators…
This work is part of a general study on the long-term safety of the geological repository of nuclear wastes. A diffusion equation with a moving free boundary in one dimension is introduced and studied. The model describes some mechanisms…
Metals with fcc structure may exhibit deformation twinning under specific conditions, which is an interesting but somewhat elusive aspect of their deformation behavior. It is well acknowledged that the phenomenon occurs through the…
The utility of the notion of generalized disclinations in materials science is discussed within the physical context of modeling interfacial and bulk line defects like defected grain and phase boundaries, dislocations and disclinations. The…
The granular microstructure of metals evolves significantly during thermomechanical processing through viscoplastic deformation and recrystallization. Microstructural features such as grain boundaries (GBs), subgrains, localized deformation…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
Thermodynamic dislocation theory incorporating dislocation impediment by the grain boundaries is developed to analyze the shear test of polycrystals. With a small set of physics based material parameters, we are able to simulate the…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…