Related papers: Atomic-scale modeling of twinning disconnections i…
The nucleation and propagation of disconnections play an essential role during twin growth. Atomistic methods can reveal such small structural features on twin facets and model their motion, yet are limited by the simulation length and time…
While deformation twinning in hexagonal close-packed metals has been widely studied due to its substantial impact on mechanical properties, an understanding of the detailed atomic processes associated with twin embryo growth is still…
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
Zirconium alloys are used in the nuclear industry as structural materials, and can be subject to high strain rate loading conditions during forming and in the case of a reactor accident. In this context, the relationship between strain rate…
Plasticity in hexagonal close-packed zirconium is mainly controlled by the glide of dislocations with 1/3<1-210> Burgers vectors. As these dislocations cannot accommodate deformation in the [0001] direction , twinning or glide of <c+a>…
A model for nucleation of second phase at or around dislocation in a crystalline solid is considered. The model employs the Ginzburg-Landau theory of phase transition comprising the sextic term in order parameter in the Landau free energy.…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
Plasticity in zirconium is controlled by 1/3<1-210> screw dislocations gliding in the prism planes of the hexagonal close-packed structure. This prismatic and not basal glide is observed for a given set of transition metals like zirconium…
We demonstrate that spin-charge separation can occur in two dimensions and note its confluence with superconductivity, topology, gauge theory, and fault-tolerant quantum computation. We construct a microscopic Ising-like model and, at a…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
Grain boundary migration governs microstructural evolution in crystalline materials, directly influencing mechanical properties such as strength and thermal stability. Disconnections, which are line defects formed at grain boundaries in…
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
A dislocation moving through a quasicrystal is leaving in its wake a fault denoted phason wall. For a two-dimensional model quasicrystal the disregistry energy of this phason wall is studied to determine possible Burgers vectors of the…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
Zirconia is well-known for plenty of important morphologys with Zr coordination varying from sixfold in the octagonal phase to eightfold in the cubic or tetragonal phase. The development of empirical potentials to describe these zirconia…