The matrix–twin transition in a perfect Mg crystal: Ab initio study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F18%3A00491254" target="_blank" >RIV/68081723:_____/18:00491254 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/18:00491254
Result on the web
<a href="http://dx.doi.org/10.1016/j.ijplas.2018.05.005" target="_blank" >http://dx.doi.org/10.1016/j.ijplas.2018.05.005</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ijplas.2018.05.005" target="_blank" >10.1016/j.ijplas.2018.05.005</a>

Result language
angličtina
Original language name
The matrix–twin transition in a perfect Mg crystal: Ab initio study
Original language description
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. nWe 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 energeticallynvery 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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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