Researchers from AMBER, the SFI Research Centre for Advanced Materials and BioEngineering Research, the School of Physics and the CRANN Institute, at Trinity College Dublin, have developed a new method to model the atomic world. The research will enable fast and efficient ways for scientists to find out what happens within chemical and biochemical reactions.
This new method could prove very useful to model experiments for the aerospace industry where it is difficult and costly to identify and test prototype materials that maintain their properties under very high pressure and temperature. Using an accurate and efficient model could act as a precursor to identify better, more robust, materials before physical construction and testing.
All materials, including living beings, are made of atoms - the smallest building blocks of the material world. Many models currently exist that can predict what will happen when molecules form covalent bonds – which is a bond that forms when different atoms share electrons. In order to model what will happen when covalent bonds are formed, scientists use the fundamental equations of quantum mechanics, the Schrodinger’s equation. However this generally requires significant computing power and can take a considerable amount of time to complete.
AMBER researchers have made a significant contribution to the field bypassing this traditional way of modelling the atomic world. Researchers have taught a computer the underlying physics and chemistry associated with a covalent bond. Using machine-learning methodologies this has enabled the research team to make a breakthrough in modelling – meaning that, through artificial intelligence, computers used to model materials can learn by themselves by reviewing the available data. As Dr. Alessandro Lunghi, post doctorate researcher of the School of Physics and CRANN, explains: “in a sense, our models learnt the chemistry of the chemical bond just by looking at the reference molecular configurations we provided”.
Using machine learning will make a significant advance in materials science according to Lead Investigator on the study, Prof. Stefano Sanvito, Professor in the School of Physics and Director of the CRANN Institute, Trinity College Dublin: “There are a range of numerical techniques, called first principles methods that scientists traditionally use to simulate how materials behave at the atomic level. These require us to solve the fundamental equation of quantum mechanics (the Schrodinger equation). While these simulations are usually highly accurate, they need lot of computational resources to complete. In our work we have constructed a range of models that
avoid the need for solving the Schrodinger equation, but achieve an identical level of accuracy.
Using machine learning, which is a branch of artificial intelligence research, it allows us to simulate any material at the atomic level in a shorter amount of time than traditional methods. We have invented a novel way to systematically construct atomistic models for materials, which are as accurate as the computationally expensive first principles approach”. The new study is published in Science Advances* a leading international science journal. The study was led by AMBER researchers at the School of Physics and CRANN Institute, Trinity.
Professor Mick Morris, Director of AMBER and Professor in Trinity’s School of Chemistry, said: “This is another example of the fundamental research which underpins AMBER’s work and uncovers new ways to understand the world around us, in this case at the smallest of scales. This research will enable materials scientists to see into the atomic world and further push the boundaries of science to discover real solutions that can improve people’s lives. I wish to congratulate Stefano and his team on this exciting development and its publication in Science Advances”
AMBER, the SFI Research Centre for Advanced Materials and BioEngineering Research, at Trinity College Dublin, has today announced the appointment of Ruairí Quinn as the new Chair of its board. Ruairí is succeeding Mary Harney in the role who served as Chair for six years.
Ruairí Quinn is one of Ireland’s most experienced politicians, having served in the Oireachtas for 40 years. Throughout his career he has held numerous senior ministerial positions, including: Minister for Education and Skills; Minister for Finance; Minister for Enterprise and Employment; Minister for the Public Service; and Minister for Labour. He was previously Deputy Leader of the Labour Party, from 1989 to 1997, then taking over as Leader from 1997 to 2002. He also served as a Teachta Dála (TD) for the Dublin South-East constituency from 1977 to 1981 and again from 1982 to 2016. Additionally, he was a Senator from 1976 to 1977, upon being nominated by the Taoiseach and again from 1981 to 1982 for the Industrial and Commercial Panel.
Commenting on the announcement of his appointment, Ruairí Quinn, Chair of AMBER, said “I am delighted to be appointed to the position of Chair of the Board of the world-class SFI Research Centre AMBER. AMBER is home to some of the world’s leading scientists, engineers and investigators – leaders in their fields – and I am very much looking forward to working with the AMBER leadership team across Trinity College, RCSI and UCC as the centre continues to drive and produce excellent research with impact. AMBER is an incredibly valuable resource to Ireland, it has contributed considerably to the Irish economy through fundamental science and innovation led research programmes. This has resulted in the creation of spin-out companies, enabling SME growth, and carrying out highly successful medium and long-term collaborative research programmes with multinationals based here and abroad. I anticipate that this this impact will grow during my time as Chair.”
Prof. Linda Doyle, Dean of Research at Trinity College, commented: “I would like to thank Mary Harney for her time and commitment during her tenure as Chair of the Board of AMBER. Since her appointment in 2013, AMBER has successfully secured a second phase of funding from Science Foundation Ireland and has been improving the scientific and technical skills of the current and future workforce. AMBER has produced a highly educated and relevant workforce that are in demand by industry and academia. AMBER’s PhD and postdoctoral researchers have been successful in attaining fulfilling and challenging positions across a range of employment sectors, from academia to industry to public service. I have no doubt that under Ruairí Quinn’s guidance the centre will continue to benefit the academic, economic, and social fabric of modern Ireland.”
Professor Mick Morris, Director of AMBER and Professor in Trinity’s School of Chemistry, said: “We are thrilled to welcome Ruairí to the Board of AMBER in his new role as Chair. Looking forward to the next decade, we at AMBER remain committed to making a difference to the social and economic well-being of Ireland through the quality of our research, training for graduates, as well as our engagements with industry both nationally and internationally. We will also continue our work with policy makers highlighting the value and return that investing in materials science has and will continue to deliver for Ireland. With Ruairí’s vast experience and knowledge of the policy landscape, he will play an integral role in helping AMBER achieve its plans for the coming years.”
Over the past 50 years scientists have come to understand the magnetism of transition-metal oxides, and how to make use of them in applications ranging from permanent magnets and data storage, to microwave components and ferrofluids for biomedical applications.
Today, our understanding of oxide magnetism takes a new turn. Prof. Michael Coey, AMBER and School of Physics, Trinity College, argues in a Commentary published in Nature Materials, that quantum fluctuations of the vacuum may be causing weak magnetism at the surface of oxides even in materials where magnetic transition-metal atoms are absent: magnetic oxides with no magnetic ions.
The problem of magnetism in metal oxides that contain only a few percent of magnetic metal atoms dates back to 2000, when surprising claims were made that thin films of these materials were ferromagnetic above room temperature. It was hoped then that the oxides were dilute magnetic semiconductors that would open a new era of ‘spin‘ electronics based of the magnetism of spinning electrons. But that was not to be! Numerous studies were published on oxide films apparently exhibiting ferromagnetism when doped with various magnetic or even non-magnetic metal atoms, but the data were difficult to reproduce, and they failed to pinpoint the source of the magnetism as coming from any of the atoms present in the films. Contamination in the experimental processing of the oxides came to light. Sources of contamination included ferromagnetic material external to the thin films such as iron from dyes, substrate heaters and tweezers or magnetite particles from ambient air. This caused materials scientists to dismiss the magnetism as some sort of dirt effect or measurement artefact.
But Prof. Coey suggests otherwise: “We find that these oxides really do become very weakly magnetic at room temperature: it is a surface effect that we are able to turn on and off by various simple physical or chemical treatments. One way to destroy the magnetism is simply to place the sample in a solution of asprin. The key question is this: how can we explain magnetism without any magnetic material? It is difficult puzzle”.
The hypothesis Prof. Coey considers in his commentary as the most likely to explain the new magnetic effect is also the most controversial; namely that quantum fluctuations of the vacuum may be responsible for the observation. This argument relies on a prediction from quantum physics that everything is bathed in a universal sea of zero-point energy that sets the lowest state of every point in empty space. The energy is not directly observable and cannot be harvested, but it is manifest in the weak van der Waals and Casimir forces.
As Prof. Coey outlines: “We think that we can explain the very weak magnetism in oxides in terms of these fluctuations, which cause the surface electrons to enter a collective orbiting state where they can respond together to a magnetic field. It is an idea that opens up fascinating new questions for the scientific community”.
As the paper concludes: “If the hypothesis could be definitively established, the prospect of an influence of zero-point fluctuations on the physical properties of condensed matter is intriguing. All life has evolved in this environment. Who knows what could have been the consequences?”
The full paper is available at the Nature Materials website: https://doi.org/10.1038/s41563-019-0365-9
Coey, J. M. D. 2019. Magnetism in d0 oxides. Nature Materials (1476-4660)
AMBER the SFI Research Centre for Advanced Materials and Bio-Engineering Research, headquartered at Trinity College
Dublin, has today welcomed the Minister for Business, Enterprise, and Innovation, Heather Humphreys TD, together with Minister for Training, Skills, Innovation, Research and Development, John Halligan TD’s announcement of €40 million funding for phase two of the centre. The funding of €40 million will be delivered through Science Foundation Ireland’s (SFI) Research Centres Programme, coupled with €77 million in cash and in-kind contributions which AMBER will raise in investment from industry and non-exchequer sources through their collaborative and international research activities. The funding will support world leading academic and industry orientated materials science research in critical and emerging sectors of the economy, particularly sustainability, ICT, MedTech, manufacturing technologies and energy. The funding will be provided over the next 6 years, from 2019 to 2025.
Minister for Business, Enterprise and Innovation, Heather Humphreys TD, and Minister of State for Training, Skills, Innovation, Research and Development, John Halligan TD, today announced a total investment of €230 million in six SFI Research Centres as part of Project Ireland 2040. Minster for Business, Enterprise, and Innovation, Heather Humphreys TD today said: “This investment by my Department in the six SFI Research Centres is part of the Government’s strategy to prepare now for tomorrow’s world, through plans like Future Jobs Ireland and Project Ireland 2040. The work that has been done to date has positioned Ireland as a world leader in research, further strengthening our global credibility across a number of different sectors. The economic impact of this research is clear, not only through direct and in-direct employment levels, but also through increased foreign direct investment. Our Research Centres not only act as magnets to attract and retain investment; they also encourage companies, both Irish and foreign-owned, to develop their R&D activities here. This will continue to benefit Ireland and the world for years to come.”
Professor Mick Morris, Director of AMBER, said: “We are delighted with today’s funding announcement and it underlines the very significant impact of the centre and all the hard work of our researchers and staff. The centre has made valuable contributions to the economic and societal wellbeing of Ireland through our world-class research. This funding will ensure that the centre and our researchers can carry out breakthroughs in some of society’s greatest challenges through collaboration and engagement with national and international academics, businesses and communities With the expanded remit in training and researcher development that this funding provides, we have the ability to contribute significantly in preparing highly skilled individuals for the Irish workforce. With this funding AMBER through excellent research will deliver, scientific, economic and societal impacts into Ireland for the benefit of the entire population and assist international and indigenous industry to grow and flourish.”
Professor Morris concluded: “AMBER’s researchers will continue to make world-first discoveries that lead to new Irish start-ups, and help global corporations deliver new applications in the areas of sustainable materials, ICT, energy and health, among others.”
Welcoming the announcement, Dr Patrick Prendergast, Provost of Trinity, said: “This announcement illustrates the leading role AMBER has played in consolidating Irelands reputation for materials science research and the ongoing ambition of the centre to create high-quality, high-tech employment opportunities for the future. AMBER has demonstrated that linking industry and academia, underpinned with fundamental research, is a successful model and can bring economic and social impacts. Trinity is committed to fundamental research and generating close links between industry and academia which AMBER will continue to forge and that will create new business opportunities for the future.”
The €230m investment made by the Department of Business, Enterprise and Innovation through Science Foundation Ireland, will directly benefit approximately 850 researchers employed by the centres, while also supporting the Government’s Future Jobs Ireland initiative. The investment is buoyed by industry support; there are 170 industry partners involved who are committed to investing over €200m in cash and in-kind contributions over the next six years. Under the new funding model, these six SFI Research Centres are successfully scaling up to secure 66% of the funding from other sources, so only 34% of their funding over the six years will now come from Science Foundation Ireland.
Professor Mark Ferguson, Director General Science Foundation Ireland and Chief Scientific Adviser to the Government of Ireland, said: “SFI Research Centres support both basic and applied research, which I believe is one of the reasons they have been so successful to date. The research across the centres spans a wide range of sectors at varying levels and stages – the holistic approach we are taking to our research is fundamental to its success. In only a very short period the SFI Research Centres have made incredible progress, in terms of increased academic and industrial collaboration, training PhD students for industry, winning competitive funding from the EU, producing excellent scientific results and public engagement. We look forward to continued support from the Government and industry as we move forward, increasing our ability to positively impact both society and the economy through excellent scientific research.”