Related papers: Void Growth in BCC Metals Simulated with Molecular…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
Extensive atomistic simulations based on the quasiparticle (QA) approach are performed to determine the momentous aspects of the displacive fcc/bcc phase transformation in a binary system. We demonstrate that the QA is able to predict the…
The crystal plasticity finite element method (CPFEM) is used to investigate the coupling between the cylindrical void growth or collapse and grain refinement in face-centered cubic (FCC) single crystals. A 2D plane strain model with one…
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction biases. In conventional metals, the propensity is…
Despite the growing level of technological advancement that characterizes extrusion-deposition additive manufacturing technology, there remains a significant knowledge gap in fully understanding the process-structure-property relationship…
The lifetime and performance of any engineering component, from nanoscale sensors to macroscopic structures, are strongly influenced by fracture processes. Fracture itself is a highly localized event; originating at the atomic scale by bond…
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 computational approach has been developed for the analysis of the properties of 3D dislocation substructures generated by the vector density continuum dislocation dynamics (CDD), within the framework of crystal plasticity. In the CDD…
In multilevel 3D integrated packaging, three major microstructures are viable due to the application of low volume of solders in different sizes, and/or processing conditions. Thermodynamics and kinetics of binary compounds in Cu/Sn/Cu low…
Collapse modes in compressed simple cubic (SC) and body-centered cubic (BCC) periodic arrangements of elastic frictionless beads were studied numerically using the discrete element method. Under pure hydrostatic compression, the SC…
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
The goal of this PhD thesis was to characterize the properties of friction in nanotubes and from a more general point of view the understanding of the microscopic origin of friction. Indeed, the relative simplicity of the system allows us…
From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that…
The mechanical, optical, and chemical properties of a wide variety of soft materials are enabled and constrained by their bulk structure. How this structure emerges at small system sizes during self-assembly has been the subject of decades…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
Fracture growth in a material is strongly influenced by the presence of inhomogeneities, which deviate crack trajectories from rectilinearity and deeply affect failure. Increasing crack tortuosity is connected to enhancement of fracture…
Inspired on the well known dynamical dichotomy predicted in voids, where some underdense regions expand whereas others collapse due to overdense surrounding regions, we explored the interplay between the void inner dynamics and its large…