Related papers: Dislocation nucleation in the phase field crystal …
Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The…
The phase-field method has become in recent years the method of choice for simulating microstructural pattern formation during solidification. One of its main advantages is that time-dependent three-dimensional simulations become feasible.…
Whereas disclination defects are energetically prohibitive in two-dimensional flat crystals, their existence is necessary in crystals with spherical topology, such as viral capsids, colloidosomes or fullerenes. Such a geometrical…
Fatigue fracture is one of the main causes of failure in structures. However, the simulation of fatigue crack growth is computationally demanding due to the large number of load cycles involved. Metals in the low cycle fatigue range often…
An in-situ neutron diffraction investigation of the annealing and healing of dislocations in the bulk Pd-D2 system was carried out. Lattice misfit between the alpha and beta hydride phases produces dislocations during the phase transition…
We present a new mechanistic, phase field-based formulation for predicting hydrogen embrittlement. The multi-physics model developed incorporates, for the first time, a Taylor-based dislocation model to resolve the mechanics of crack tip…
Small displacement methods have been successfully used to calculate the lattice dynamical properties of crystals. It involves displacing atoms by a small amount in order to calculate the induced forces on all atoms in a supercell for the…
Computer simulations of contact melting and associated interfacial phenomena in binary eutectic systems were performed on the basis of the standard phase-field model with miscibility gap in solid state. It is shown that the model predicts…
We develop a fully coupled theoretical description of dislocation dynamics on deformable crystalline surfaces, using continuum modeling and the amplitude-phase-field crystal (APFC) framework extended to curved geometries. We derive a…
Epitaxially grown heterogeneous nanowires present dislocations at the interface between the phases if their radius is big. We consider a corresponding variational discrete model with quadratic pairwise atomic interaction energy. By…
The deformation behaviour of the intermetallic Al$_{2}$Cu-phase was investigated using atomistic simulations and micropillar compression, where slip on the unexpected {211} and {022} slip planes was revealed. Additionally, all possible slip…
Using 9-sets of different laboratory earthquake tests, we examined the nature of cracking under true triaxial stress conditions in the lithosphere . We found that 3D stress state can induce oblique nucleation of many fractures, forming…
We study the relaxation times for a parabolic differential equation whose solution represents the atom dislocation in a crystal. The equation that we consider comprises the classical Peierls-Nabarro model as a particular case, and it allows…
The time-dependent Ginzburg-Landau (TDGL) equation for a single component non-conservative structural order parameter is used to study the spatio-temporal evolution of a second phase in the vicinity of an edge dislocation in an elastic…
Ferroelectric switching governs the functional properties of ferroelectric perovskites. It is widely accepted that this switching depends on domain nucleation and pinning and that these processes can be controlled by the defect structure.…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…
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…
We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the…
We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from…
The critical dynamics of dislocation avalanches in plastic flow is examined using a phase field crystal (PFC) model. In the model, dislocations are naturally created, without any \textit{ad hoc} creation rules, by applying a shearing force…