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- Title
Temperature induced twinning in aragonite: transmission electron microscopy experiments and ab initio calculations.
- Authors
Gavryushkin, Pavel N.; Rečnik, Aleksander; Daneu, Nina; Sagatov, Nursultan; Belonoshko, Anatoly B.; Popov, Zakhar I.; Ribić, Vesna; Litasov, Konstantin D.
- Abstract
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 [11̅0] zone axis were observed above 350°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.
- Subjects
DENSITY functional theory; TRANSMISSION electron microscopy; TWINNING (Crystallography); CRYSTAL structure; CALCITE
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2019, Vol 234, Issue 2, p79
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2018-2109