Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg

0478916 - ÚFM 2019 RIV GB eng J - Journal Article
Pei, Z. - Zhang, X. - Hickel, T. - Friák, Martin - Sandlöbes, S. - Dutta, B. - Neugebauer, J.
Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg.
NPJ Computational. Roč. 3, FEB (2017), č. článku UNSP 6. E-ISSN 2057-3960
Institutional support: RVO:68081723
Keywords : magnesium alloys * twinning * quantum-mechanical calculations * ductility
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 8.941, year: 2017

We have investigated twin boundaries in double-lattice hexagonal close-packed metallic materials, focusing on their atomic
geometry. Combining accurate ab-initio methods and large-scale atomistic simulations we address the following two fundamental
questions: (i) What are the possible intrinsic twin boundary structures in hcp crystals? (ii) Are these structures stable against small
distortions? In order to help end a decade-long controversy over the experimental observations of the atomic structures of twin
boundaries, we have determined the energetics, spectra, and transition mechanisms of the twin boundaries. Our results confirm
that the mechanical stability controls structures which are observed
Permanent Link: http://hdl.handle.net/11104/0277439