Related papers: Quantized dislocations for functional and quantum …
Why microscopic objects exhibit wave properties (are delocalized), but macroscopic do not (are localized)? Traditional quantum mechanics attributes wave properties to all objects. When complemented with a deterministic collapse model…
Combining machine learning and quantum computation is a potential path towards powerful applications on quantum devices. Regarding this, quantum neural networks are a prominent approach. In this work, we present a novel architecture for…
A continuum dislocation model of formation of grains whose boundaries have a non-vanishing thickness is proposed. For a single crystal deforming in simple shear the lamellar structure of grains with thin layers containing dislocations as…
Quantum annealing leverages the properties of interacting quantum spin systems to solve computational problems, typically optimisation problems. Current hardware now has capabilities that can be used to solve condensed matter physics…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
By means of linear theory of elastoplasticity, solutions are given for screw and edge dislocations situated in an isotropic solid. The force stresses, strain fields, displacements, distortions, dislocation densities and moment stresses are…
Dislocations in a material will, when present in enough numbers, change the speed of propagation of elastic waves. Consequently, two material samples, differing only in dislocation density, will have different elastic constants, a quantity…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
In seeking to understand at a microscopic level the response of dislocations to stress we have undertaken to study as completely as possible the simplest case: a single dislocation in a two dimensional crystal. The intention is that results…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
The theory of the dislocation motion in the periodic potential relief of the crystal lattice (the Peierls-Nabarro barriers) is reviewed. On the basis of the kink mechanism the temperature dependence of the flow stress is described for a…
Strain and rotation fields of dislocations in monolayer graphene have been mapped in a recent experiment. These fields are finite everywhere and differ from those given by linear elasticity which does not consider rotation explicitly and…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Quantum theory departs from classical physics in its treatment of correlations, most prominently through the phenomena of contextuality and nonlocality. Once regarded primarily as foundational curiosities, these effects are now understood…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
The internal energy associated with the defect microstructure of strongly deformed crystals provides an important driving force for grain boundary motion during recrystallization. Typical dislocation microstructures are strongly…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We investigate the optical and quantum mechanical properties of a charged spinless particle confined in a two-dimensional quantum ring under the simultaneous influence of a spiral dislocation and an external magnetic field. The dislocation…