title: Atomic simulations of (101¯2), (101¯1) twinning and (101¯2) detwinning in magnesium.
abstract: (101¯2) and (101¯1) twinning and (101¯2) detwinning for Mg were investigated from the viewpoint of mobility of twinning dislocations and atomic shuffling. First-principles calculations suggested that the twinning dislocations glide more readily for the (101¯1) twinning than for the (101¯2) twinning. However, this conflicts with the experimental fact of easier (101¯2) twin formation. On the other hand, molecular dynamics simulations showed that the atomic shuffling was more activated for the (101¯2) twinning than for the(101¯1) twinning, which corresponds to the experimental fact. Therefore, it is suggested that the rate-controlling process for the twin formation is the atomic shuffling. Moreover, the calculations and simulations showed that the twinning dislocations glide more readily for the (101¯2) detwinning than for the (101¯2) twinning, whereas the atomic shuffling is less activated for the detwinning, suggesting that the detwinning occurs easily but is unstable, resulting in easy repetition of twinning-detwinning.
authors.affiliation: Materials Research Institute for Sustainable Development, National Institute of Advanced Industrial Science and Technology, 2266-98 Anagahora, Shimo-shidami, Moriyama, Nagoya 463-8560, Japan.
authors.forename: Motohiro
authors.initials: M
authors.lastname: Yuasa
authors.forename: Makoto
authors.initials: M
authors.lastname: Hayashi
authors.forename: Mamoru
authors.initials: M
authors.lastname: Mabuchi
authors.forename: Yasumasa
authors.initials: Y
authors.lastname: Chino
mesh_terms: D004583:Electrons; D008274:Magnesium / Q000737:chemistry*; D008433:Mathematics; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D013314:Stress, Mechanical
chemical_list: D008274:Magnesium