ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Towards knowledge based material selection and -design

Date: 11.07.2011
Time: 4:30 p.m.
Place: UHW 11/1102

Jochen Schneider, Materials Chemistry, RWTH Aachen, Aachen, Germany

Combinatorial techniques are well established in pharmaceutical research for rapid screening and assessment of drugs. During the last decade combinatorial techniques were also used in materials science searching for new materials with attractive magnetic, ferroelectric, and catalytic properties. The assessment of structural materials has also been reported.

The combination of modern electronic structure calculations with the highly efficient combinatorial thin film composition-spread method constitutes an effective tool for knowledge based material selection and -design. Examples discussed in this paper include nanolaminates[1,2], hard coatings[2-3] solid lubricants[4] and thermoelectric materials[5] as well as Fe-Mn alloys[6,7].

[1] D.P. Sigumonrong, J. Zhang, Y. Zhou, D. Music, J.M. Schneider, J. Phys. D: Appl.Phys. 42, 185408 (2009)
[2] A. Abdulkadhim, T. Takahashi, D. Music and J. M. Schneider, accepted in Acta Materialia (2011)
[2] H. Kölpin, D. Music, G. Henkelmann, J. Emmerlich, F. Munnik, J.M. Schneider, J.Phys.: Condens. Matter 21, 355006 (2009)
[3] J. Emmerlich, D. Music, M. Braun, P. Fayek, F. Munnik, J.M. Schneider, J.Phys. D: Appl.Phys. 42, 185406 (2009)
[4] T. Reeswinkel, D. Music, and J.M. Schneider, Journal of Physics: Condensed Matter 22 (29) (2010) 292203.
[5] D. Music, F. H.-U. Basse, and J. M. Schneider, Crystal Growth & Design 10, 4531 (2010)
[6] T. Gebhardt, D. Music, M. Ekholm, I.A. Abrikosov, J. von Appen, R. Dronskowski, D. Wagner, J. Mayer, and J.M. Schneider, Acta Materialia 59 (4) (2011) 1493-1501.
[7] T. Gebhardt, D. Music, D. Kossmann, M. Ekholm, I.A. Abrikosov, L. Vitos, and J.M. Schneider, Acta Materialia 59 (8) (2011) 3145-3155.

Supporting information:

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