Non-linear photoluminescence from graphene

Graphene is in the focus of research due to its unique electronic and optical properties. Intrinsic graphene is a zero gap semiconductor with a linear dispersion relation for E-k leading to zero-effective-mass electrons and holes described by Fermi-Dirac theory. Since pristine graphene has no bandgap no photoluminescence would be expected. However, recently several groups showed non-linear photoluminescence from pristine graphene putting forward different physical models explaining this remarkable effect [1-3]. © 2011 IEEE.

An efficient approach of modelling the flexural cracking behaviour of un-notched plain concrete prisms subject to monotonic and cyclic loading

In the field of vibration-based damage detection of concrete structures efficient damage models are needed to better understand changes in the vibration properties of cracked structures. These models should quantitatively replicate the damage mechanisms in concrete and easily be used as damage detection tools. In this paper, the flexural cracking behaviour of plain concrete prisms subject to monotonic and cyclic loading regimes under displacement control is tested experimentally and modelled numerically. Four-point bending tests on simply supported un-notched prisms are conducted, where the cracking process is monitored using a digital image correlation system. A numerical model, with a single crack at midspan, is presented where the cracked zone is modelled using the fictitious crack approach and parts outside that zone are treated in a linear-elastic manner. The model considers crack initiation, growth and closure by adopting cyclic constitutive laws. A multi-variate Newton-Raphson iterative solver is used to solve the non-linear equations to ensure equilibrium and compatibility at the interface of the cracked zone. The numerical results agree well with the experiments for both loading scenarios. The model shows good predictions of the degradation of stiffness with increasing load. It also approximates the crack-mouth-opening-displacement when compared with the experimental data of the digital image correlation system. The model is found to be computationally efficient as it runs full analysis for cyclic loading in less than 2. min, and it can therefore be used within the damage detection process. © 2013 Elsevier Ltd.

Non linear constitutive models for lattice materials

We use a computational homogenisation approach to derive a non linear constitutive model for lattice materials. A representative volume element (RVE) of the lattice is modelled by means of discrete structural elements, and macroscopic stress-strain relationships are numerically evaluated after applying appropriate periodic boundary conditions to the RVE. The influence of the choice of the RVE on the predictions of the model is discussed. The model has been used for the analysis of the hexagonal and the triangulated lattices subjected to large strains. The fidelity of the model has been demonstrated by analysing a plate with a central hole under prescribed in plane compressive and tensile loads, and then comparing the results from the discrete and the homogenised models. © 2013 Elsevier Ltd.

Evaluating the impacts of iteration on PD processes by transforming task network models into System Dynamics models

Iteration is unavoidable in the design process and should be incorporated when planning and managing projects in order to minimize surprises and reduce schedule distortions. However, planning and managing iteration is challenging because the relationships between its causes and effects are complex. Most approaches which use mathematical models to analyze the impact of iteration on the design process focus on a relatively small number of its causes and effects. Therefore, insights derived from these analytical models may not be robust under a broader consideration of potential influencing factors. In this article, we synthesize an explanatory framework which describes the network of causes and effects of iteration identified from the literature, and introduce an analytic approach which combines a task network modeling approach with System Dynamics simulation. Our approach models the network of causes and effects of iteration alongside the process architecture which is required to analyze the impact of iteration on design process performance. We show how this allows managers to assess the impact of changes to process architecture and to management levers which influence iterative behavior, accounting for the fact that these changes can occur simultaneously and can accumulate in non-linear ways. We also discuss how the insights resulting from this analysis can be visualized for easier consumption by project participants not familiar with simulation methods. Copyright © 2010 by ASME.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.