Related papers: Point defect modeling in materials: coupling ab in…
The incompatibility of linearized piecewise smooth strain field, arising out of volumetric and surface densities of topological defects and metric anomalies, is investigated. First, general forms of compatibility equations are derived for a…
We study long-range morphological changes in atomic monolayers on solid substrates induced by different types of defects; e.g., by monoatomic steps in the surface, or by the tip of an atomic force microscope (AFM), placed at some distance…
The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping between the Cartesian coordinates of the atoms and the…
A generalized disclination (g.disclination) theory [AF15] has been recently introduced that goes beyond treating standard translational and rotational Volterra defects in a continuously distributed defects approach; it is capable of…
Identifying the microscopic origins of decoherence sources prevalent in Josephson junction based circuits is central to their use as functional quantum devices. Focussing on so called "strongly coupled" two-level defects, we construct a…
Traditional Statistical Process Control methodologies face several challenges when monitoring defects in complex geometries, such as those of products obtained via Additive Manufacturing techniques. Many approaches cannot be applied in…
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
An interior penalty discontinuous Galerkin method is devised to approximate minimizers of a linear folding model by discontinuous isoparametric finite element functions that account for an approximation of a folding arc. The numerical…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
Crystalline defects critically influence material properties, necessitating accurate simulation methods. Existing approaches, from atomic-scale configurations to continuum elasticity, face inherent limitations in modeling…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
Highly periodic structures are often said to convey the beauty of nature. However, most material properties are strongly influenced by the defects they contain. On the mesoscopic scale, molecular self-assembly exemplifies this interplay;…
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
In this work we consider (hierarchical, Lagrange) reduced basis approximation and a posteriori error estimation for elasticity problems in affinley parametrized geometries. The essential ingredients of the methodology are: a Galerkin…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
We consider the finite element method on locally damaged meshes allowing for some distorted cells which are isolated from one another. In the case of the Poisson equation and piecewise linear Lagrange finite elements, we show that the usual…
We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…
The distortion on the intermittency signal, due to detection efficiency and to the presence of pre--equilibrium emitted particles, is studied in a schematic model of nuclear multi- fragmentation. The source of the intermittency signal is…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…