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BY 4.0 license Open Access Published by De Gruyter August 1, 2018

Chances and Challenges in Fusing Data Science with Materials Science

The working group “3D Data Science” is headed by Prof. Dr. Stefan Sandfeld.

Chancen und Herausforderungen bei der Verschmelzung von Datenwissenschaft und Werkstoffwissenschaft
A. Prakash and S. Sandfeld
From the journal Practical Metallography

Abstract

Data science and informatics have emerged as the fourth paradigm of scientific research over the past decade. Although the impact of this new paradigm is very apparent in many scientific fields and has seen many success stories, the field of materials informatics – data science and informatics for materials science and engineering – is still in its infancy. Based on the availability of data, the field of materials science would be ideal for data analytics and informatics, particularly if such data is shared with the larger materials science community. In this work, we discuss the advantages of digitalization and data science, current challenges for experiments and simulations involving data management, acquisition and sharing, and look at possible solutions.

Kurzfassung

Datenwissenschaft und -informatik sind im letzten Jahrzehnt als Viertes Paradigma der wissenschaftlichen Forschung in Erscheinung getreten. Obwohl die Auswirkungen dieses neuen Paradigmas in vielen wissenschaftlichen Gebieten deutlich zum Ausdruck kommen und bereits in vielen Fällen erfolgreich angewandt wurden, steckt die Werkstoffinformatik – Datenwissenschaft und -informatik im Bereich der Materialwissenschaft und Werkstofftechnik – noch immer in den Kinderschuhen. Auf Basis der Verfügbarkeit von Daten würde sich das Gebiet der Werkstoffwissenschaften ideal für Datenanalyse und -informatik eignen, vor allem wenn solche Daten von einer größeren Gemeinschaft von Werkstoffwissenschaftlern genutzt wird. Diese Arbeit diskutiert die Vorteile der Digitalisierung und Datenwissenschaft, aktuelle Herausforderungen bei experimentellen Untersuchungen und Simulationen, die Datenmanagement, -erhebung und -nutzung beinhalten und stellt mögliche Lösungsansätze vor.


Übersetzung: V. Müller


References / Literatur

[1] Hey, T.; Tansley, S.; Tolle, K. (Eds.): Microsoft Research, Redmond, Washington, 2009Search in Google Scholar

[2] Sumpter, B. G.; Vasudevan, R. K.; Potok, T.; Kalinin, S. V.: NPJ Computational Materials (2015), 15008Search in Google Scholar

[3] Ramprasad, R.; Batra, R.; Pilania, G.; Mannodi-Kanakkithodi, A.; Kim, C.: NPJ Computational Materials (2017) 3, 5410.1038/s41524-017-0056-5Search in Google Scholar

[4] Kalidindi, S. R.; De GraefM.: Annual Reviews in Materials Research (2015) 45, 17119310.1146/annurev-matsci-070214-020844Search in Google Scholar

[5] Friedrich, H.; de Jongh, P. E.; Verkleij, A. J.; de Jong, K. P.: Chemical Reviews (2009) 109, 1613162910.1021/cr800434tSearch in Google Scholar PubMed

[6] Belianinov, A.; Vasudevan, R.; Strelcov, E.; Steed, C.; Yang, S. M.; Tselev, A.; Jesse, S.; Biegalski, M.; Shipman, G.; Symons, C.; Borisevich, A.; Archibald, R.; Kalinin, S.: Advanced Structural and Chemical Imaging (2015) 1, 610.1186/s40679-015-0006-6Search in Google Scholar PubMed PubMed Central

[7] Fernandez, J.-J.: Current Opinion in Solid State and Materials Science (2013) 17, 9310610.1016/j.cossms.2013.03.002Search in Google Scholar

[8] Curtarolo, S.; Hart, G. L. W.; Nardelli, M. B.; Mingo, N.; Sanvito, S.; Levy, O.: Nature Materials (2013), 12, 19120110.1038/nmat3568Search in Google Scholar PubMed

[9] Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I.; Norskov, J. K.: Nature Materials (2006), 5, 90991310.1038/nmat1752Search in Google Scholar PubMed

[10] Kelly, T. F.; Larson, D. J.: Annual Review of Materials Research (2012), 42, 13110.1146/annurev-matsci-070511-155007Search in Google Scholar

[11] Prakash, A.; Guénolé, J.; Wang, J.; Müller, J.; Spiecker, E.; Mills, M. J.; Povstugar, I.; Choi, P.; Raabe, D.; Bitzek, E.: Acta Materialia (2015) 92, 334510.1016/j.actamat.2015.03.050Search in Google Scholar

[12] Prakash, A.; Hummel, M.; Schmauder, S.; Bitzek, E.: MethodsX (2016) 3, 21923010.1016/j.mex.2016.03.002Search in Google Scholar PubMed PubMed Central

[13] Prakash, A.; Bitzek, E.: Materials (2017) 10, 8810.3390/ma10010088Search in Google Scholar PubMed PubMed Central

[14] Tasan, C. C.; Diehl, M.; Yan, D.; Bechtold, M.; Roters, F.; Schemann, L.; Zheng, C.; Peranio, N.; Ponge, D.; Koyama, M.; Tsuzaki, K.; Raabe, D.: Annual Review of Materials Research (2015) 45, 39143110.1146/annurev-matsci-070214-021103Search in Google Scholar

[15] Lim, H.; Carroll, J. D.; Battaile, C. C.; Buchheit, T. E.; Boyce, B. L.; Weinberger, C. R.: International Journal of Plasticity (2014) 60, 11810.1016/j.ijplas.2014.05.004Search in Google Scholar

[16] Möller, J. J.; Prakash, A.; Bitzek, E.: Modelling and Simulation in Materials Science and Engineering (2013) 21, 05501110.1088/0965-0393/21/5/055011Search in Google Scholar

[17] Diehl, M.; Groeber, M.; Haase, C.; Molodov, D. A.; Roters, F.; Raabe, D.: Journal of Materials (2017) 69, 84885510.1007/s11837-017-2303-0Search in Google Scholar

[18] Prakash, A.; Weygand, D.; Bitzek, E.: International Journal of Plasticity (2017) 97, 10712510.1016/j.ijplas.2017.05.011Search in Google Scholar

[19] Sandfeld, S.; Po, G.: Modelling and Simulation in Materials Science and Engineering (2015) 23, 08500310.1088/0965-0393/23/8/085003Search in Google Scholar

[20] Steinberger, D.; Gatti, R.; Sandfeld, S.: Journal of Materials (2016) 68, 2065207210.1007/s11837-016-1967-1Search in Google Scholar

[21] McDowell, D. L.: International Journal of Plasticity (2010) 26, 1280130910.1016/j.ijplas.2010.02.008Search in Google Scholar

[22] Dewald, M.; Curtin, W. A.: Modelling and Simulation in Materials Science and Engineering (2011) 19, 05500210.1088/0965-0393/19/5/055002Search in Google Scholar

[23] Prakash, A.; Nöhring, W.; Lebensohn, R. A.; Höppel, H. W.; Bitzek, E.: Materials Science and Engineering A (2015) 631, 10411910.1016/j.msea.2015.02.005Search in Google Scholar

[24] Rajan, K.: Materials Today (2005) 8, 38410.1016/S1369-7021(05)71123-8Search in Google Scholar

[25] Rajan, K.: Annual Review in Materials Research (2015) 45, 15316910.1146/annurev-matsci-070214-021132Search in Google Scholar

[26] Agarwal, A; Choudhary, A.: APL Materials (2016) 4, 053208 10.1063/1.4946894Search in Google Scholar

[27] Sandfeld, S.; Dahmen, T.; Fischer, F. O. R.; Eberl, C.; Klein, S.; Selzer, M.; Nestler, B.; Möller, J.; Mücklich, F.; Engstler, M.; Diebels, S.; Tschuncky, R.; Prakash, A.; Steinberger, D.; Kübel, C.; Herman, H.-G.; Schubotz, R.: Strategiepaper–Digitale Transformation in der Materialwissenschaft und Werkstofftechnik. Available at https://www.dgm.de/medien/print-medien/strategiepapier-digitale-transformation/; Accessed on 28 May 2018Search in Google Scholar

[28] Pfeif, E. A.; Kroenlein, K.: APL Materials (2016) 4, 05320310.1063/1.4942634Search in Google Scholar

[29] Hill, J.; Mulholland, G.; Persson, K.; Seshadri, R.; Wolverton, C.; Meredig, B.: MRS Bulletin (2016) 41, 39940910.1557/mrs.2016.93Search in Google Scholar

[30] Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S.; Mohamed, F.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: NPJ Computational Materials (2017) 3, 4610.1038/s41524-017-0048-5Search in Google Scholar

[31] The Novel Materials Discovery (NOMAD) Laboratory: European Center of Excellence. URL: https://www.nomad-coe.eu/; accessed 30 May 2018Search in Google Scholar

[32] The HDF5 Group; URL: https://support.hdfgroup.org/, accessed 27 May 2018Search in Google Scholar

[33] Gunkelmann, N.; Alhafez, I.; Steinberger, D.; Urbassek, H.; Sandfeld, S.: Computational Materials Science (2017) 135, 18118810.1016/j.commatsci.2017.04.008Search in Google Scholar

[34] Kositski, R.; Steinberger, D.; Sandfeld, S.; Mordehai, D.: Computational Materials Science (2018) 149, 12513310.1016/j.commatsci.2018.02.058Search in Google Scholar

[35] Blue Quartz Software. URL: https://dream3d.bluequartz.net; accessed 30 May 2018Search in Google Scholar

[36] National Instruments; Laboratory Virtual Instrument Engineering Workbench (LabVIEW). URL: https://www.ni.com/labview; accessed 30 May 2018Search in Google Scholar

[37] Taverna Workbench; URL: https://taverna.incubator.apache.org/; accessed 30 May 2018Search in Google Scholar

[38] Drake Workflow Management Tool; Factual.com. Available at https://github.com/Factual/drake; accessed 30 May 2018Search in Google Scholar

[39] LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator. Available at http://lammps.sandia.gov; accessed 30 May 2018Search in Google Scholar

[40] deal.II: An open source finite element library. Available at http://www.dealii.org; accessed 30 May 2018Search in Google Scholar

[41] ParaDiS: Parallel Dislocation Simulator. Available at http://paradis.stanford.edu/site/about; accessed 30 May 2018Search in Google Scholar

[42] MicroMegas: Open source program for dislocation dynamics simulations. Available at http://zig.onera.fr/mm_home_page/; accessed 30 May 2018Search in Google Scholar

[43] DAMASK: The Düsseldorf Advanced Material Simulation Kit. Available at https://damask.mpie.de; accessed 30 May 2018Search in Google Scholar

[44] NanoSCULPT: A tool/methodology to generate complex and realistic structures for atomistic simulations. Available at https://bitbucket.org/arunpksh/nanosculpt/; accessed 30 May 2018Search in Google Scholar

[45] FE2AT: Finite Element informed Atomistic Simulations. Available at https://bitbucket.org/arunpksh/fe2at; accessed 30 May 2018Search in Google Scholar

[46] GitHub. URL: https://github.com; accessed 30 May 2018Search in Google Scholar

[47] GitLab. URL: https://about.gitlab.com; accessed 30 May 2018Search in Google Scholar

[48] Blender: Open Source 3D Creation Suite. Available at https://www.blender.org; accessed 30 May 2018Search in Google Scholar

[49] He, W. J.; Zhang, S. H.; Prakash, A.; Helm, D.: Computational Materials Science (2014) 82, 46647610.1016/j.commatsci.2013.10.023Search in Google Scholar

[50] Bueno, P. R.; Varela, J. A.: Materials Research (2006) 9, 293300. Licensed under Creative Commons Attribution License10.1590/S1516-14392006000300009Search in Google Scholar

Received: 2018-05-25
Accepted: 2018-05-29
Published Online: 2018-08-01
Published in Print: 2018-08-16

© 2018, Carl Hanser Verlag, München

This work is licensed under the Creative Commons Attribution 4.0 International License.

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