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The matrix–twin transition in a perfect Mg crystal: Ab initio study
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SYSNO ASEP 0491254 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The matrix–twin transition in a perfect Mg crystal: Ab initio study Author(s) Káňa, Tomáš (UFM-A) RID, ORCID
Ostapovets, Andriy (UFM-A) RID, ORCID
Paidar, Václav (FZU-D) RID, ORCIDNumber of authors 3 Source Title International Journal of Plasticity. - : Elsevier - ISSN 0749-6419
Roč. 108, SEP (2018), s. 186-200Number of pages 15 s. Language eng - English Country GB - United Kingdom Keywords Twinning ; Metallic materials ; Ab initio calculations Subject RIV JJ - Other Materials OECD category Nano-processes (applications on nano-scale) Subject RIV - cooperation Institute of Physics - Solid Matter Physics ; Magnetism R&D Projects LQ1601 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA16-14599S GA ČR - Czech Science Foundation (CSF) Institutional support UFM-A - RVO:68081723 ; FZU-D - RVO:68378271 UT WOS 000442061900011 EID SCOPUS 85047109116 DOI 10.1016/j.ijplas.2018.05.005 Annotation By means of ab initio calculations, we studied the matrix – twin transition in a perfect Mg crystal where the {10-12} plane is the twinning plane. The twinning transition is described by the shear of a suitable periodically repeated unit cell and by the atomic shuffling inside the unit cell.
We found two hcp – hcp paths that can create the glide and reflection {10-12} twin boundary, respectively. Assuming a perfect hcp crystal, it turned out that the total energy profiles of both hcp – hcp paths are the same. We further pointed out the equivalence between the description of the matrix – twin transition in the frame of an orthorhombic and of a monoclinic unit cell, both containing four atoms. We have tracked the trajectories of the net atomic motion that are energetically
very favorable. In addition, the effect of volume relaxation on the total energy profiles was investigated and its influence on the plastic deformation of Mg crystal was discussed.Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2019
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