Ultrascalable Modelling of Advanced Materials with Complex Architectures

Technological advances in power generation and transport systems are currently materials limited. Ideal materials are not available for use in the increasingly extreme environments (high temperatures, high thermal fluxes, pressures, irradiation damage, fatigue etc) these novel designs require. Many of the current suggested solutions to these problems are composites. However, the combination of two or more physically distinct phases with different constituent material properties to form a single material is fraught with fabrication and modelling difficulties.There is considerable interest in the reliable prediction of the bulk properties of composite materials based on the properties of the constituent materials and the microstructural morphology as this clearly enables novel materials to be designed with specified requirements (e.g. toughness, stiffness). Coupled with rapid prototyping and greater control of composite fabrication processes, this could deliver a new generation of high performance materials. High resolution imaging in 3-D such as x-ray microtomography (XMT), the materials science equivalent of medical CAT scans, can now probe at the sub-micron scale and coupled with numerical solvers could in principle provide turnkey solutions for modelling physical processes. However there are two main technical hurdles to the adoption of image based analysis: (1) robustly and accurately converting the 3-D data into computational meshes suitable for solvers; and (2) the size of computational problem required to study domains at suitable resolutions and size to bridge the micro to macro length scales such that the volumes modelled are representative of the bulk of the material. Both of these problems will be addressed within the project by combining and further developing state of the art techniques developed by the applicants for solving large scale problems (novel iterative solvers) and for meshing from 3-D images.In order to provide corroboration for the solution techniques to be developed and implemented, two problems with which some of the applicants have experience and which typify a very broad range of industrially and biologically important structures will be considered: ceramic matrix composites and open-celled foams. Both structural and thermal properties will be explored. These materials are exemplars as they represent two different challenges to the computational approach: the composite has a multiphase complex architecture; the foam undergoes very large strain deformation followed by element contact and strain localisation. These challenges are common to a wide range of materials.This ambitious project addresses three intimately linked problems that require the combination of skills contained within the team whose solutions will have far reaching application in computing, and materials engineering, namely: predicting behaviour of materials with complex architectures; parallel simulation of problems with large strains and contacts; and efficient algorithms for remeshing deformable media.