Electronic theory of materials properties: from fundamental understanding towards materials design
Title: Electronic theory of materials properties: from fundamental understanding towards materials design
SNIC Project: SNIC 2021/1-10
Project Type: SNIC Large Compute
Principal Investigator: Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation: Linköpings universitet
Duration: 2021-07-01 – 2022-07-01
Classification: 10304 20599
Homepage: https://liu.se/organisation/liu/ifm/teofy


Within this project, we will model materials and simulate phenomena relevant for fundamental science and for advanced applications, ranging from hard coatings for cutting tools to wide-band gap semiconductors for the next generation of quantum devices. Combining theory with experiment, we will discover new qubits and predict advanced high-entropy alloys with mechanical properties attractive for biomedical applications. We will develop tools for data-driven computational materials design and transfer the knowledge to academia and industry. The main aim of our research is to deepen fundamental understanding of materials properties from the basic principles of quantum mechanics. We are building an internationally competitive theoretical physics environment to carry out application inspired basic research on materials properties and performance, to discover fundamental parameter-properties relations, to employ the generated knowledge for a design of novel advanced materials, and to transfer the knowledge to our experimental colleagues and industrial partners. At SNIC supercomputers, we will use efficient tools for materials modeling to guide and support materials design. Our simulations will be relevant for interpretation of experiments at large-scale facilities, like the MAX IV lab. We will address most challenging applications, relevant for several UN Sustainable Development Goals, including Affordable and Clean Energy (7), Industry, Innovation and Infrastructure (9), and Good Health and Well-being (3). The project will be organized in the form of several activities, corresponding to our on-going research supported by grants from VR, VINNOVA, SSF, KAW, SFOs AFM and SeRC. The activities for the period from 21-07-01 until 22-06-30 include: A1. Fundamental understanding of metastable states of matter for advanced materials design. A2. Wide-bandgap semiconductors for the next generation of quantum devices. A3. Theoretical support for materials design of functional surfaces for cutting tools, fuel cells, and batteries. A4. Multifunctional 2D materials (MXenes) for energy storage. We brought new expertise to Linköping University, the electronic structure theory, and directed our activities towards applications of the theory in materials science, the strength area of the university. We use SNIC resources efficiently and productively. Several new PhD and Postdoctoral positions will be announced soon in our group, which motivates our request to increase our allocation by ~10%.