Integrated Computational Engineering of High-performance Materials
Title: Integrated Computational Engineering of High-performance Materials
SNIC Project: SNIC 2020/5-50
Project Type: SNIC Medium Compute
Principal Investigator: Pavel Korzhavyi <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2020-02-01 – 2021-02-01
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 main body of these studies is according to the plan of the Generic Ab-initio project within • Hierarchic Engineering of Industrial Materials “Hero-m 2 Innovation” (Vinnova Competence Center 2016-00668), 2017-2022. Funding source: VINNOVA, Swedish Industry and KTH. The Hero-m 2i Consortium is a joint venture between KTH and industry. The Generic Ab-initio project involves involves industrial partners from Hero-m-2i project partner companies, Thermo-Calc Software and Sandvik. Several materials-science projects are conducted outside the Hero-m 2i framework, motivated and partially financed by Svensk Kärnbränslehantering AB (SKB). 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 or hexagonal crystal structures. Defects and minor alloying additions/impurities may have strong impact on the mechanical properties and performance of these alloys. Understanding the atomic mechanisms of such influence, using finite-temperature simulations at the atomic scale, is the primary scientific goal of the present project. This goal will be acheived by conducting atomistic simulations (molecular statics and dynamics) for the system of interest. In these simulations, all the thermally activated degrees of freedom (electronic, magnetic, vibrational, and configurational) will be taken into account to compute the Helmholtz free energy as a function of temperature and atomic volume, and to derive the thermal properties of the considered systems from the free energy. The project is planned to proceed along the following two 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 Task 1.2 Dislocation core structure in fcc metals and compounds Direction 2: Structure and dynamics of lattice defects in metals and compounds Task 2.1. To complete systematic studies of point defects (vacancies, intersititials, defect clusters) and their diffusion in compounds Task 2.2 Modeling of the structure and dynamics of extended lattice defects (coherent and semi-coherent interfaces, interphase boundaries) in metals-ceramic composite materials These computational studies are expected to accelerate computer-aided optimization of the compositions and the heat treatment procedures of new grades of steel, superalloys, and refractory ceramics, in order adapt these materials to novel applications in which an unusual combination of properties is required. Re-optimization of materials is also necessary in connection with the global challenges of today's world (climate issues, nature pollution, criticality of raw materials, etc.) that are constantly setting new restrictions on materials' composition and their manufacturing processes.