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AB INITIO STUDY OF TWINNING TRANSITION IN MAGNESIUM

1 KÁŇA Tomáš
Co-authors:
1 OSTAPOVETS Andriy
Institution:
1 Central European Institute of Technology – Institute of Physics of Materials, (CEITEC IPM), Academy of Sciences of the Czech Republic, Brno, Czech Republic, EU
Conference:
25th Anniversary International Conference on Metallurgy and Materials, Hotel Voronez I, Brno, Czech Republic, EU, May 25th - 27th 2016
Proceedings:
Proceedings 25th Anniversary International Conference on Metallurgy and Materials
Pages:
1417-1420
ISBN:
978-80-87294-67-3
ISSN:
2694-9296
Published:
14th December 2016
Proceedings of the conference were published in Web of Science and Scopus.
Metrics:
339 views / 122 downloads
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Abstract

Twinning is an important deformation mode in materials with the hexagonal close-packed (hcp) structures. The shear deformation combined with shuffling of atomic planes can lead to a transition between the Mg hcp structure and a twinned hcp structure. Studying such a transition by means of ab initio methods should bring more insight into the twinning mechanism in magnesium where the planes are the twinning planes. Comparison of ab initio results with those obtained using the semi-empirical embedded atom method is provided. It can help improve the fitted parameters of the embedded atom method.

Keywords: Twinning, magnesium, shuffling, shear deformation, ab initio

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