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Temperature induced twinning in aragonite: transmission electron microscopy experiments and ab initio calculations
Russian Acad Sci, Siberian Branch, Sobolev Inst Geol & Mineral, Prosp Acad Koptyuga 3, Novosibirsk 630090, Russia.;Novosibirsk State Univ, Pirogova 2, Novosibirsk 630090, Russia..
Jozef Stefan Inst, Dept Nanostruct Mat, Jamova 39, Ljubljana 1000, Slovenia..
Jozef Stefan Inst, Dept Adv Mat, Jamova 39, Ljubljana 1000, Slovenia..
Novosibirsk State Univ, Pirogova 2, Novosibirsk 630090, Russia.;Russian Acad Sci, Siberian Branch, Sobolev Inst Geol & Mineral, Prosp Acad Koptyuga 3, Novosibirsk 630090, Russia..
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2019 (English)In: ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, ISSN 2194-4946, Vol. 234, no 2, p. 79-84Article in journal (Refereed) Published
Abstract [en]

The microstructure of aragonite, one of the main bio-mineral and component of bio-inspired materials, was described in numerous investigations. Using transmission electron microscopy (TEM), for the first time we show the effect of temperature on aragonite microstructure. The local increase of (0.5 0.5 0) reflections intensities and appearance of satellite reflections in [1 (1) over bar0] zone axis were observed above 350 degrees C. We explain the appearance of satellite reflections by the generation and ordering of {110} twin boundaries and suggest new thermal mechanism of the twin boundaries generation. We check the viability of this mechanism by ab initio molecular dynamics (AIMD) simulations and generalized solid state nudge elastic band (g-SSNEB) calculations.

Place, publisher, year, edition, pages
WALTER DE GRUYTER GMBH , 2019. Vol. 234, no 2, p. 79-84
Keywords [en]
density functional theory, domains, super-structural reflections, symmetry, twinning
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-244100DOI: 10.1515/zkri-2018-2109ISI: 000457390700001Scopus ID: 2-s2.0-85058306822OAI: oai:DiVA.org:kth-244100DiVA, id: diva2:1289805
Note

QC 20190219

Available from: 2019-02-19 Created: 2019-02-19 Last updated: 2019-02-19Bibliographically approved

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Belonoshko, Anatoly

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