Title:	Electronic theory of materials properties: from fundamental understanding towards materials design
DNr:	SNIC 2017/11-8
Project Type:	SNIC Large Compute
Principal Investigator:	Igor Abrikosov <igor.abrikosov@liu.se>
Affiliation:	Linköpings universitet
Duration:	2017-07-01 – 2018-07-01
Classification:	10304
Homepage:	http://www.ifm.liu.se/theomod/theophys/
Keywords:

Abstract

The main aim of our research is to deepen fundamental understanding of materials properties from the basic principles of quantum mechanics. Starting at the most fundamental level of quantum and statistical physics, we extend theoretical perspectives via studies of matter at extreme conditions. We will discover new relations between external parameters and properties, as well as novel materials and exciting phenomena. At SNIC supercomputers, we will use novel efficient tools for materials modeling at different time and length scales, with fewer approximations and beyond state-of-the-art capability to take into account real conditions at which materials are studied experimentally or operate in devises. We apply for SNIC resources to carry out research supported by a project from the Swedish Research Council (VR, grant No. 2015-04391), a new project FunMat-II supported by VINNOVA, by the Swedish Foundation for Strategic Research (SSF) via Successful Research Leader (SRL) grant No. 10-0026 awarded to Prof. Abrikosov, projects “Nanoparticles by Pulsed Plasma”, and “Strong Field Physics and New States of Matter” from Knut and Alice Wallenbergs Foundation (KAW), Linköping University Rector Contract, by two Swedish Government Strategic Research Area, Advanced Functional Materials at Linköping University (AFM, Faculty Grant SFO-Mat-LiU No 2009 00971), and SeRC (e-science, KTH-LiU-SU), as well as by CENANO program at LiU. All the projects above involve advanced computer simulations, and their success is fully dependent on the HPC resources available to our group. Our strategic tasks for the project period June 1, 2017 – May 31, 2018 include: 1. Studies of materials at extreme conditions with the aim to discover fundamental relationships and to use them to accelerate knowledge-based design. Specifically, we will focus on studies of pressure-temperature-composition relations considering alloys of Pt-group metals, carbon, oxides, carbides, nitrides, silicates, phosphates, carbonates, oxy- and carbo-nitrides, e.g. in materials systems of interest for geoscience and industry. 2. Theoretical support for materials design of functional surfaces for cutting tools, fuel cells, and batteries with the goal to obtain basic knowledge about materials behavior, the physics and chemistry of the synthesis processes, and designing new materials with unique properties. Our main focus will be on simulations of thermodynamic and mechanical properties of multicomponent alloys for functional surfaces for cutting tools based on alloys of AlN with transition metals (Hf, Zr, Cr, Ti). 3. Development and application novel theoretical tools for atomistic materials design. We will initiate a revision of the so-called multiscale approach to include the dependence of the parameters of the higher-level models on the conditions at which the models are used. 4. Theoretical modelling and experimental characterization of spectroscopic properties of nanoparticles. 5. Theoretical characterization of point defects in silicon carbide and other materials.