Integrated Computational Engineering of High-performance Materials
Title: Integrated Computational Engineering of High-performance Materials
DNr: NAISS 2023/5-84
Project Type: NAISS Medium Compute
Principal Investigator: Pavel Korzhavyi <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2023-03-28 – 2024-04-01
Classification: 20506 10402 10304


The purpose of this application is to allocate supercomputer resources for continuing the research studies in Computational Materials Science that have been conducted under several projects funded SSF, Vinnova, CCT, and EU during 2014-2022 (SNIC 2014/11-25 -- 2022/6-50) and for new projects supported by the Swedish Nuclear Waste and Management Company (SKB) and European Institute of Innovation and Technology (EIT RawMaterials, co-funded by the EU): • Structure and Mobility of Defects in Copper (continuation) 2023. Funding source: Swedish Nuclear Fuel and Waste Management Company SKB; • ExpSkills-REM: Expanding Knowledge and Skills in Rare Earth Permanent Magnets Value Chain (Grant no. 21104) 2022 - 2025. Funding source: EIT RawMaterials, co-funded by the EU. The computational studies will focus on lattice defects (point defects, surfaces, interfaces, and dislocations) and other types of disorder (vibrational, electronic, or magnetic) in multicomponent 3d-metal alloys, in refractory carbides, as well as in compounds used as functional materials or their precursors (transition and rare-earth element (REE) oxides, hydrides, or hydroxides). Partly, the computations will continue the research lines of previous projects conducted during 2014-2022 : (i) Impurities in bulk, at grain boundaries, and at open surfaces of copper; (ii) Thermodynamic modeling of Fe-Cr-Ni alloys using elements of machine learning; and (iii) Thermal disorder in refractory ceramics. The practical importance is due to the strong influence of intrinsic defects, impurities, or their associates on the mechanical properties and performance of materials. The scientific goal of the project. is therefore to uncover the atomic mechanisms of such influence. This will be achieved through atomistic simulations performed on supercomputers. Most of the simulations are dynamical, where various thermally-activated degrees of freedom are taken into account to obtain the free energy, from which thermodynamic properties of the considered materials may be derived. New designs of materials are needed in connection with the global challenges (climate issues, nature pollution, criticality of raw materials, etc.) that are setting new requirements on materials' composition and their manufacturing processes. The systems under study are important technological materials such as container materials for spent nuclear fuel, advanced steels, materials for cutting and drilling tools, and high-performance magnets for electric motors and generators. Although these systems have been investigated experimentally [1-3] and theoretically [4-6], updated property data and models are needed in order to predict the behavior of materials under challenging conditions that are outside the ranges considered before. Here the guidance from ab initio simulations is extremely valuable. References [1]. T. Ikäläinen, T. Saario, Z. Que, Technical Report SKB TR-22-05 (Svensk Kärnbränslehantering AB, 2022). [2]. X. Yue, et al., Corr. Sci. 210, 110833 (2023). [3]. H. Sepehri-Amin et al., in Handbook of Magnetic Materials, Volume 27 (Elsevier, 2018), pp. 269-372. [4]. C. Lousada, P. Korzhavyi, Scientific Reports, 12, 19872 (2022). [5]. C. Lousada , P. Korzhavyi, Materials Today Communications 33, 104281 (2022). [6]. X. Yang, P. Zhang, P. Korzhavyi, Appl. Sci. 13, 498 (2023).