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
The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
THE STABILITY OF GLASS-FORMING ALLOYS: SIMULATION STUDIES. Many of the properties that make common glass so valuable as a material can also be achieved in amorphous metals. The 'trick' is to avoid crystallization as the molten state is cooled. Recently, novel combinations of metals have been found to slow down crystallization enough to produce stable amorphous alloys. Developing these new materials depends on an accurate atomic level understanding of how crystallization is frustrated in glass-fo ....THE STABILITY OF GLASS-FORMING ALLOYS: SIMULATION STUDIES. Many of the properties that make common glass so valuable as a material can also be achieved in amorphous metals. The 'trick' is to avoid crystallization as the molten state is cooled. Recently, novel combinations of metals have been found to slow down crystallization enough to produce stable amorphous alloys. Developing these new materials depends on an accurate atomic level understanding of how crystallization is frustrated in glass-forming alloys. This project's aim is to use computer simulations to provide the first microscopic picture of the atomic order that stabilzes the amorphous alloys with regards to both crystallization and mechanical stress.Read moreRead less
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0882357
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
A Computational Facility for Multi-scale Modelling in Bio and Nanotechnology. Bio- and nanotechnology have the potential to transform Australian industry and research, and to bring significant benefits for consumers. The scope will include materials for energy storage, medical diagnostics and cellular imaging, bioengineering, drug and gene delivery, improved foods by molecular design, novel materials for electronics, improved techniques for particle processing, and molecular sieves for filtering ....A Computational Facility for Multi-scale Modelling in Bio and Nanotechnology. Bio- and nanotechnology have the potential to transform Australian industry and research, and to bring significant benefits for consumers. The scope will include materials for energy storage, medical diagnostics and cellular imaging, bioengineering, drug and gene delivery, improved foods by molecular design, novel materials for electronics, improved techniques for particle processing, and molecular sieves for filtering/purifying water and gases. The dedicated computing facility will enable a fast interactive cycle between simulation and experiment in these areas, accelerating the pace of research and applications.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
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