Related papers: Computational Homogenization of Polycrystals
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
The importance of accurate simulation of the plastic deformation of ductile metals to the design of structures and components is well-known. Many techniques exist that address the length scales relevant to deformation pro- cesses, including…
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…
In a companion paper, equations for partially molten media were derived using two-scale homogenization theory. One advantage of homogenization is that material properties, such as permeability and viscosity, readily emerge. A caveat is that…
(Abridged, full abstract available in the text) The main goal of the study presented in this thesis was to perform in-situ investigations on deformation structures in plastically deformed polycrystalline copper at low degrees (<5%) of…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
The viscoplastic deformation (creep) of crystalline materials under constant stress involves the motion of a large number of interacting dislocations. Analytical methods and sophisticated `dislocation-dynamics' simulations have proved very…
Digital image correlation (DIC) is a well-established, non-invasive technique for tracking and quantifying the deformation of mechanical samples under strain. While it provides an obvious way to observe incremental and aggregate…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
The microstructure of coagulated colloidal particles, for which the inter-particle potential is described by the DLVO theory, is strongly influenced by the particles' surface potential. Depending on its value, the resulting microstructures…
Metallic materials undergo irreversible deformation under mechanical loading, leading to intense local plastic localization that reduces their mechanical performance. We identify a new mechanism of plastic deformation localization that…
Interfaces such as grain boundaries in polycrystalline as well as heterointerfaces in multiphase solids are ubiquitous in materials science and engineering. Far from being featureless dividing surfaces between neighboring crystals,…
Prediction of hydrogen embrittlement requires a robust modelling approach and this will foster the safe adoption of hydrogen as a clean energy vector. A generalised computational model for hydrogen embrittlement is here presented, based on…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
Mechanical metamaterials feature engineered microstructures designed to exhibit exotic, and often counter-intuitive, effective behaviour. Such a behaviour is often achieved through instability-induced transformations of the underlying…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…