MSE 2016 - Full Program

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Multiscale approach for predicting mechanical properties of interfaces

Tuesday (27.09.2016)
17:30 - 17:45
Part of:

Density Functional Theory is a well established tool for predicting mechanical properties of bulk materials. Recent progress facilitated by modern efficient codes and increased computational power has opened doors to studying also extended systems. Examples of such are interfaces and grain boundaries, both being the key building blocks of advanced structural materials.

In this talk, we will report on first principles calculations of mechanical properties of complex structural models. The first example is a CrN/AlN multilayer [1]. The full quantum mechanical calculations of directionally-resolved Young's modulus yielded comparable results with a simple continuum model of Grimsditch and Nizzoli, which were further confirmed by our experiments. The continuum model fed with first principles data of bulk AlN and CrN allows, in return, a fast estimation of elastic properties of superlattices with various architectures.

Encouraged by this successful story, we have applied the same methodology to a symmetrical Sigma5 grain boundary in Ni3Al [3]. To our surprise, the simple method of Grimsditch and Nizzoli failed in this case, confirming the inevitable role the quantum mechanical calculation play in materials science. We will analyse the reasons for this failure and point out the conceptual differences between a superlattice and a grain boundary.

[1] M. Friak, D. Tytko, D. Holec, P.-P. Choi, P. Eisenlohr, D. Raabe, and J. Neugebauer, New J. Phys. 17, 093004 (2015).

[2] M. Grimsditch and F. Nizzoli, Phys. Rev. B Condens. Matter 33, 5891 (1986).

[3] M. Friak, M. Vsianska, D. Holec, and M. Sob, submitted.

Dr. David Holec
University of Leoben
Additional Authors:
  • Dr. Martin Friak
    Institute of Physics of Materials, Academy of Sciences of the Czech Republic
  • Monika Vsianska
    Masaryk University, Brno
  • Dr. Darius Tytko
    Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
  • Prof. Dr. Dierk Raabe
    Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany
  • Prof. Dr. Mojmir Sob
    Masaryk University, Brno
  • Prof. Dr. Joerg Neugebauer
    Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany