Integrated Computational Engineering of High-performance Materials
Title: Integrated Computational Engineering of High-performance Materials
SNIC Project: SNIC 2021/5-73
Project Type: SNIC Medium Compute
Principal Investigator: Pavel Korzhavyi <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2021-03-01 – 2022-03-01
Classification: 20506 10402 10304


The purpose of this proposal to the Swedish National Allocation Committee is to allocate supercomputer resources multi-disciplinary research studies in the field of Computational Materials Science. The the calculations during year 2021 will be performed according to the research plans of the following projects supported by the Swedish Governmental Agency for Innovation Systems (Vinnova), Swedish Industry, and KTH: • Hierarchic Engineering of Industrial Materials “Hero-m 2 Innovation” (Vinnova Competence Center 2016-00668), 2017-2022. Funding source: Vinnova, Swedish Industry, and KTH; • Structure and Mobility of Defects in Copper, 2021. Funding source: the Swedish Nuclear Fuel and Waste Management Company SKB. Within the Hero-m 2i project, the PI leads the Generic Ab-initio project involving industrial partner companies Thermo-Calc Software and Sandvik. Other materials-science projects are conducted under agreement with Svensk Kärnbränslehantering AB. The project deals with computational modeling of lattice defects (point defects and extended defects including surfaces, interfaces, and dislocations) in multicomponent metallic alloys based on 3d transition metals (Fe, Co, Ni, and Cu), e.g., steels, superalloys, and metal-ceramic composite materials based on hard MeC carbides with cubic and hexagonal crystal structures. Defects and minor alloying elements have strong impact on the mechanical properties and performance of these alloys. Understanding the atomistic mechanisms of such influence is the main scientific goal of this project. This goal will be achieved by conducting atomistic simulations (classical and ab-initio molecular dynamics) for the system of interest. A coarse-grained treatment of vibrational free energy using ab-initio parameterized Debye model will be employed. In these simulations, all relevant degrees of freedom (electronic, magnetic, vibrational, and configurational) will be taken into account to compute the Helmholtz free energy and to derive the thermal properties of the considered systems from the free energy. The project will proceed along the following main research directions: Direction 1: High-performance alloy optimization using free energy modeling Task 1.1 Thermal properties of multicomponent Fe- and Ni-based solid solutions (the studies will be extended to hexagonal and tetragonal crystal structures) Task 1.2 Dislocation core structure in fcc metals and compounds (the calculations were postponed to year 2021 because of lack of allocated time during year 2020) Direction 2: Structure and dynamics of lattice defects in metals and compounds Task 2.1. Ab initio molecular dynamics simulations of point defects and diffusion in cubic carbides (to finish the studies performed during year 2020) Task 2.2 Classical molecular dynamics simulations of liquid metals and liquid binder--solid carbide interfaces in cemented carbides Task 2.3 Ab initio modeling of bulk and grain boundary diffusion of solute atoms and impurities in copper and aluminium alloys These computational studies will accelerate computer-aided optimization of steel, superalloys, and refractory ceramics, to adapt these materials to novel applications. Re-optimization of materials is also necessary in connection with the global challenges of today's world (climate, nature pollution, critical raw materials, etc.) that set restrictions on materials' composition and manufacturing.