Ab initio study of {101-2} twinning transition in magnesium

0472746 - ÚFM 2017 RIV CZ eng C - Konferenční příspěvek (zahraniční konf.)
Káňa, Tomáš - Ostapovets, Andriy
Ab initio study of {101-2} twinning transition in magnesium.
METAL 2016: 25th International Conference on Metallurgy and Materials. Ostrava: Tanger Ltd., 2016, s. 1417-1420. ISBN 978-80-87294-67-3.
[METAL 2016 - Anniversary International Conference on Metallurgy and Materials /25./. Brno (CZ), 25.05.2016-27.05.2016]
Grant CEP: GA ČR(CZ) GA16-14599S
Institucionální podpora: RVO:68081723
Klíčová slova: Ab initio * Magnesium * Shear deformation
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus

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 {1012} 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.
Trvalý link: http://hdl.handle.net/11104/0269977