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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68378271:_____/18:00491254

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

21002 - Nano-processes (applications on nano-scale); (biomaterials to be 2.9)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

International Journal of Plasticity

ISSN

0749-6419

e-ISSN

—

Svazek periodika

108

Číslo periodika v rámci svazku

SEP

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

186-200

Kód UT WoS článku

000442061900011

EID výsledku v databázi Scopus

2-s2.0-85047109116