ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Role of materials informatics in computer-based design of Ni-/Co-based single crystal superalloys

Date: 04.06.2019
Place: CALPHAD XLVIII, Singapore

Irina Roslyakova
Alexander Müller, Chair of Materials Science and Engineering for Metals, Friedrich-Alexander Universität Erlangen-Nürnberg, Erlangen, Germany
Setareh Zomorodpoosh
Carolin Koerner, Department of Materials Science and Engineering, Friedrich-Alexander Universität Erlangen-Nürnberg, Erlangen, Germany
Ingo Steinbach

In this work, we will present some applications of material informatics for the identification of statistically sound correlations between materials chemistry, thermodynamic, microstructure and mechanical data of single crystal Ni- and Co-based superalloys. Here, such important aspects, as the selection of the most appropriate modeling strategy and effective database structures for storage and management of experimental and simulation data will be discussed in details on two examples.

First, we will focus on the development of mechanical properties database [1] and physically-based data-driven creep models (s. Fig.1-I) supported by image mining of TEM/SEM images from interrupted tests. Then, the application of regression-based approach for the construction of a fast sensitivity model of mechanical properties will be reported [2]. This model allows to take into account the scattering of the element concentration that are unavoidable during an alloy production and consider it in numerical alloy-by-design. Here, the estimation of parameter values and selection of the most appropriate regression model have been performed based on high-throughput CALHAD calculations with the Thermotech TTNi8 database using Thermo-Calc software. The proposed model has been integrated into optimization tool MultOpt++ [3]. Moreover, the influence of each alloying element and its variation on sensitivity and the values of thermodynamic properties has been analyzed (s. Fig.1-II).

This work has been performed in cooperation with Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany in the frame of SFB/Transregio 103 “From atoms to turbine blades – a scientific basis for a new generation of single crystal super alloys” [4].

[1] E. Turchenko, Automated data proceeding and its application to creep experiments Master thesis (2016).
[2] A. Müller, I. Roslyakova, M. Sprenger, P. Git et al., MultOpt++: A fast regression-based model for the development of compositions with high robustness against scatter of element concentrations, Modelling and Simulation in Materials Science and Engineering 27 (2019), 024001.
[3] M. Markl, A. Müller, N. Ritter, M. Hofmeister et al. Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements, Metallurgical and Materials Transactions A, 49, 4134-4145, (2018).
[4] SFB/Transregio 103: offical web-page https://www.sfb-transregio103.de/.

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