1-3 June 2022
NCBJ HQ in Otwock / Hybrid Mode
Europe/Warsaw timezone

Materials Informatics at the NOMATEN Centre of Excellence

Modern metallurgy of metals for extreme conditions is not much different than the methods used for optimizing Damascus steel millenia before today. Through trial and error, metallurgy has stumbled upon and settled into few excellent materials, that have been used consistently in extreme condition applications, such as nuclear reactors. At the NOMATEN Centre of Excellence, the focus is on the development of similarities, analogies and multiscale modeling, that lead to the development of process-structure-property relationships in novel material classes, such as concentrated solid solutions, for identifying cheap, lightweight, strong and ductile materials at extreme conditions, eg. high temperature or irradiation. Recent highlights include the development of deeper, multiscale understanding of deformation mechanisms in pure metals [1, 2,3] and the development of a novel method for identifying yield points in materials through the use of camera-obtained surface map sequences [4].

The NOMATEN Centre of Excellence represents an emerging hub for materials informatics, in Poland and worldwide. Through the center's research efforts, a Materials Informatics software is being developed that aims to promote machine learning solutions for experimenters in metallurgy and materials science. Moreover, the center develops a number of PhD graduates that will become future experts in materials informatics, machine learning, multiscale modeling and data science. Research-wise, NOMATEN focuses on a multi-threaded approach, that primarily includes deep understanding of the interplay between complex, thermo-kinetic processes and mechanical deformation in the extreme conditions of high temperature and irradiation. A key for making progress is the development of efficient multiscale materials modeling approaches and interatomic potentials, by using machine learning methods. In addition, the focus is on the use the long-developed rules-of-thumb in metallurgy to promote novel, automatically identified, analogies for materials informatics solutions and process-structure-property relationships that shall promote novel pathways in manufacturing.

Recent Publications:

  1. K. Frydrych, K. Karimi, M. Pecelerowicz, R. Alvarez, F.J. Dominguez-Gutiérrez, F. Rovaris, S. Papanikolaou, Materials informatics for mechanical deformation: A review of applications and challenges, Materials, 2021, 14, 5764.
  2. F.J. Domínguez-Gutiérrez, S. Papanikolaou, A. Esfandiarpour, P. Sobkowicz, M. Alava, Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability, Materials Science and Engineering: A, 826, 2021, 141912, ISSN 0921-5093, DOI:10.1016/j.msea.2021.141912.
  3. Xu RG, Song H, Leng Y, Papanikolaou S. A Molecular Dynamics Simulations Study of the Influence of Prestrain on the Pop-In Behavior and Indentation Size Effect in Cu Single Crystals. Materials. 2021 Jan;14(18):5220.
  4. Papanikolaou S, Alava MJ. Direct detection of plasticity onset through total-strain profile evolution. Physical Review Materials. 2021 Aug 6;5(8):083602.

More on NOMATEN's scientific papers: http://nomaten.ncbj.gov.pl/papers-published-nomatens-team-members


The proceedings from the 1st NOMATEN International Conference on Materials Informatics will be published at Springer's "Materials Theory".

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