Related papers: Point defect modeling in materials: coupling ab in…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
Slender beam-like structures frequently occur in engineering applications and often interact at discrete locations through joints or connectors. Accurate modeling of such interactions is particularly challenging when different numerical…
The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
We make use of isospin constraints to study the parametric coupling model and the properties of asymmetric nuclear matter. Besides the usual constraints for nuclear matter - effective nucleon mass and the incompressibility at saturation…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Quantifying the population of nanoscale defects that are formed in metals and alloys exposed to extreme radiation environments remains a pressing challenge in materials science. These defects both fundamentally alter material properties and…
Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with…
Machine-learning methods are nowadays of common use in the field of material science. For example, they can aid in optimizing the physicochemical properties of new materials, or help in the characterization of highly complex chemical…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
A study of the self-organization of vacancy clusters in irradiated materials is presented. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
Identifying scalable materials systems that exhibit quantum behavior is a central challenge in quantum information science. Point defects in certain wide-bandgap semiconductors are promising in this regard due to the maturity of…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
The use of discrete material representation in numerical models is advantageous due to the straightforward way it takes into account material heterogeneity and randomness, and the discrete and orientated nature of cracks. Unfortunately, it…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
We use high-precision spectroscopy and detailed theoretical modelling to determine the form of the coupling between a superconducting phase qubit and a two-level defect. Fitting the experimental data with our theoretical model allows us to…
Combinatorial mechanical metamaterials are made of anisotropic, flexible blocks, such that multiple metamaterials may be constructed using a single block type, and the system's response depends on the frustration (or its absence) due to the…
We consider the geometry relaxation of an isolated point defect embedded in a homogeneous crystalline solid, within an atomistic description. We prove a sharp convergence rate for a periodic supercell approximation with respect to uniform…
We propose the concept of autonomous self-damaging in "smart" composite materials, controlled by activation of added nanosize "damaging" capsules. Percolation-type modeling approach earlier applied to the related concept of self-healing…