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Ab initio Theory in Complex Materials and Surfaces: Prediction and Design of Functional Structures. Using state-of-the-art first-principles theory, this project involves the study of complex materials and surfaces which are central to areas of high technological interest, namely, high temperature ferromagnetic semiconductor materials for spintronics, nitride-based structures for optoelectronic devices, nanocomposites for protective coatings, as well as heterogeneous oxidation catalysis. It wil ....Ab initio Theory in Complex Materials and Surfaces: Prediction and Design of Functional Structures. Using state-of-the-art first-principles theory, this project involves the study of complex materials and surfaces which are central to areas of high technological interest, namely, high temperature ferromagnetic semiconductor materials for spintronics, nitride-based structures for optoelectronic devices, nanocomposites for protective coatings, as well as heterogeneous oxidation catalysis. It will provide fundamental knowledge and understanding on the atomic level, and will facilitate the design and development of functional materials and surfaces of relevance to industry.Read moreRead less
Advances in Theoretical Methodologies in Surface and Materials Science. This collaborative project is concerned with the review, development, and advancement of modern theoretical methodologies and approaches for the study and description of phenomena in materials and surface science. The particular focus is on first-principles-based schemes which combine accurate electronic structure calculations with more phenomenological, analytical, or statistical mechanical schemes in order to describe long ....Advances in Theoretical Methodologies in Surface and Materials Science. This collaborative project is concerned with the review, development, and advancement of modern theoretical methodologies and approaches for the study and description of phenomena in materials and surface science. The particular focus is on first-principles-based schemes which combine accurate electronic structure calculations with more phenomenological, analytical, or statistical mechanical schemes in order to describe long time and length scales, and/or to include thermodynamic effects. The theories will be applied to a range of surface and interface phenomenon, e.g., chemical reactions, quantum dots, crystal growth, as well as defects in solids, to demonstrate the power of such methods.Read moreRead less
Atomistic Mechanisms of Stress Relaxation in Amorphous Materials. Amorphous materials represent a major thrust in the search for new materials. Metallic glasses have very high strength and can be cast to much finer tolerances than regular (polycrystalline) metals. Ceramic glasses are finding increasing applications in data storage, photoelectronics and fibre optics. The greatest obstacle to the application of amorphous solids is their brittleness. The goal of this project is to use accurate comp ....Atomistic Mechanisms of Stress Relaxation in Amorphous Materials. Amorphous materials represent a major thrust in the search for new materials. Metallic glasses have very high strength and can be cast to much finer tolerances than regular (polycrystalline) metals. Ceramic glasses are finding increasing applications in data storage, photoelectronics and fibre optics. The greatest obstacle to the application of amorphous solids is their brittleness. The goal of this project is to use accurate computer simulations to provide detailed pictures of how atomic motions relax stress in very different types of glasses and, through this insight, explore ways of modifying the mechanical properties of these materials.Read moreRead less
Environmental stability of nanoscale materials for catalysis and sensing. After two decades of research, the first wave of 'nanotechnology' consumer products are entering the market, and large quantities of nanoparticles (less than millionth of a centimetre in size) are now being produced annually. However, before any new product can be manufactured, we need to know how stable engineered nanomaterials are before we bring them into our home, or we find them (unintentionally) free in our waterways ....Environmental stability of nanoscale materials for catalysis and sensing. After two decades of research, the first wave of 'nanotechnology' consumer products are entering the market, and large quantities of nanoparticles (less than millionth of a centimetre in size) are now being produced annually. However, before any new product can be manufactured, we need to know how stable engineered nanomaterials are before we bring them into our home, or we find them (unintentionally) free in our waterways and other ecosystems. For the first time, this project uses high performance supercomputing and advanced theoretical modelling to predict the stability of nanomaterials under a wide range of environmental conditions, to help safe guard Australia from potential 'nano-hazards' associated with these tiny pieces of matter.Read moreRead less
Self-assembled polyphiles: molecular nanopatterns. 21st century technology is certain to rely on advanced materials, utterly new in character, function and manufacturing process. Control of material structure, from the atomic and molecular scales and upward will be a central focus, to engineer specific features from electronic or photonic functionality, to chemical selectivity. The manufacturing principle of biological materials, made routinely in vivo with exquisite economy and control at all l ....Self-assembled polyphiles: molecular nanopatterns. 21st century technology is certain to rely on advanced materials, utterly new in character, function and manufacturing process. Control of material structure, from the atomic and molecular scales and upward will be a central focus, to engineer specific features from electronic or photonic functionality, to chemical selectivity. The manufacturing principle of biological materials, made routinely in vivo with exquisite economy and control at all length scales, will be adopted for materials design. The route to these materials is self-assembly. We will explore in detail theory and practical manufacture of self-assembled nanostructured materials, building molecular honeycombs combining composite material features at the nanoscale.Read moreRead less
Fluctuation Effects in Non-Crystallising Liquids. Understanding the behaviour of liquids colder than their freezing temperature is important in areas as diverse as metal alloy preparation, prevention of cell damage in plants and animals at low temperatures, extending the working temperature range of new high voltage automotive batteries and controlling drug delivery in pharmaceuticals. Advances in these areas would represent important new manufacturing opportunities in industries already establi ....Fluctuation Effects in Non-Crystallising Liquids. Understanding the behaviour of liquids colder than their freezing temperature is important in areas as diverse as metal alloy preparation, prevention of cell damage in plants and animals at low temperatures, extending the working temperature range of new high voltage automotive batteries and controlling drug delivery in pharmaceuticals. Advances in these areas would represent important new manufacturing opportunities in industries already established in Australia. In this project the fundamental physical chemistry of supercooled liquids is developed and applied to a number of these technological challenges.Read moreRead less
First Principles Catalyst Design Towards an Environmentally Clean and Energy Efficient Future. This Proposal will explore through first-principles calculations novel catalytic materials critical for the advancement of hydrogen production and fuel-cell performance, as a viable clean energy source. Theory and computation in forefront sciences plays a crucial role not only in understanding and guiding experiment, but in prediciting new (potential) structures and processes. This project will involv ....First Principles Catalyst Design Towards an Environmentally Clean and Energy Efficient Future. This Proposal will explore through first-principles calculations novel catalytic materials critical for the advancement of hydrogen production and fuel-cell performance, as a viable clean energy source. Theory and computation in forefront sciences plays a crucial role not only in understanding and guiding experiment, but in prediciting new (potential) structures and processes. This project will involve collaboration with leading international experts, thus enhancing Australias knowledge base and research capacity. This work will raise the profile of Australian-lead research, and afford a deeper integration into global reseach programs.Read moreRead less
Lowering the barriers to a hydrogen technology: What slows proton conductors? When hydrogen burns the only product is water, therefore making it the most attractive form of clean energy. Central to the technological use of hydrogen is the need for a material through which only this element can pass, both so that the energy can be extracted and for purification. At present high temperatures are needed to allow hydrogen to pass through solids that exhibit this sieving property. Through state of th ....Lowering the barriers to a hydrogen technology: What slows proton conductors? When hydrogen burns the only product is water, therefore making it the most attractive form of clean energy. Central to the technological use of hydrogen is the need for a material through which only this element can pass, both so that the energy can be extracted and for purification. At present high temperatures are needed to allow hydrogen to pass through solids that exhibit this sieving property. Through state of the art computational methods the movement through these materials can be observed so that the regions that slow the hydrogen down can be identified. From this understanding it will be possible to design more efficient ways of producing energy that can provide clean air for cities and reliable power for remote communities.Read moreRead less
Disorder and Dynamics in Superionic Conductors. This project will pursue a powerful new approach to superionic conductors, an important class of advanced materials that are critical to the development of clean-energy technologies, such as solid-oxide fuel cells. This will be a new direction for Australian science in the theoretical treatment of material properties. The project will also make significant progress in the computer-aided design of advanced materials, and in the simulation methods th ....Disorder and Dynamics in Superionic Conductors. This project will pursue a powerful new approach to superionic conductors, an important class of advanced materials that are critical to the development of clean-energy technologies, such as solid-oxide fuel cells. This will be a new direction for Australian science in the theoretical treatment of material properties. The project will also make significant progress in the computer-aided design of advanced materials, and in the simulation methods themselves, contributing to pure science in the form of our understanding of the physics and chemistry of materials at the most fundamental level. Read moreRead less