Related papers: Point defect modeling in materials: coupling ab in…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
A posteriori error estimates are derived in the context of two-dimensional structural elastic shape optimization under the compliance objective. It is known that the optimal shape features are microstructures that can be constructed using…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Atom probe tomography requires needle-shaped specimens with a diameter typically below 100 nm, making them both very fragile and reactive, and defects (notches at grain boundaries or precipitates) are known to affect the yield and data…
We demonstrate a novel method of introducing point defects (mono and di-vacancies) in a confined mono-layer colloidal crystal by manipulating individual particles with optical tweezers. Digital video microscopy is used to study defect…
Can high energy physics be simulated by low-energy, non-relativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
The problem of heterogeneous nucleation of second-phase in alloys in the vicinity of elastic defects is considered. The defect can be a dislocation line or a crack tip residing in a crystalline solid. We use the Ginzburg-Landau equation to…
The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of…
Crystallography typically studies collections of point particles whose interaction forces are the gradient of a potential. Lifting this assumption generically gives rise in the continuum limit to a form of elasticity with additional moduli…
Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…
We present molecular dynamics simulations of the influence of point defects on the shear elastic coefficients of copper. We find that vacancies do not influence these coefficients at all, while the introduction of interstitials causes a…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
The density and correlations of topological defects are investigated numerically in a model of a d=2 elastic medium subject to a periodic quenched random potential. The computed density of defects decreases approximately exponentially with…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…