NDLI: Plastic deformation of orthoenstatite and the ortho- to high-pressure clinoenstatite transition: a metadynamics simulation study

Content Provider	Springer Nature Link
Author	Jahn, Sandro Martoňák, Roman
Copyright Year	2007
Abstract	Atomic-scale mechanisms of plastic deformation in orthoenstatite, MgSiO3 are studied by computer simulation methods. The combined use of metadynamics and molecular dynamics allows a direct observation of the structural changes during the creation of stacking faults in the (100) plane. A sequence of slip deformations in two different (100) planes at P = 15 GPa and T = 1,000 K reveals a probable transformation mechanism for the ortho- to high-pressure clinopyroxene transition. Each of the observed slips consists of at least four partial deformations crossing high-energy intermediate structures. In agreement with experimental studies, both (100)[010] and (100)[001] slip systems are activated in the deformation process. The observation of a dominant (100)[001] single slip system in pyroxenes may be related to the fact that high-energy intermediate dislocations with (100)[010] component are not stable on geological or experimental timescales.
Starting Page	17
Ending Page	23
Page Count	7
File Format	PDF
ISSN	03421791
Journal	Physics and Chemistry of Minerals
Volume Number	35
Issue Number	1
e-ISSN	14322021
Language	English
Publisher	Springer-Verlag
Publisher Date	2007-10-11
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular dynamics Metadynamics Phase transition Enstatite MgSiO3 Orthopyroxene Clinopyroxene Mineral Resources Geochemistry Crystallography Mineralogy
Content Type	Text
Resource Type	Article
Subject	Geochemistry and Petrology Materials Science

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