@article{1a90abac065a4d9f92ad2fae2a8ab388,
title = "Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations",
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 [11:0] 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.",
keywords = "density functional theory, domains, superstructural reflections, symmetry, twinning, DENSITY, super-structural reflections, HIGH-PRESSURE, THERMAL-EXPANSION, CRYSTAL-STRUCTURE, X-RAY-DIFFRACTION, TOTAL-ENERGY CALCULATIONS",
author = "Gavryushkin, {Pavel N.} and Aleksander Re{\v c}nik and Nina Daneu and Nursultan Sagatov and Belonoshko, {Anatoly B.} and Popov, {Zakhar I.} and Vesna Ribi{\'c} and Litasov, {Konstantin D.}",
note = "The research was supported by - Ministry of Education and Science of the Russian Federation (Funder Id: http://dx.doi.org/10.13039/501100003443, MK-3417.2017.5), state assignment project (0330-2019-0009) and bilateral project BI-RU/16-18-004. The computations were performed on resources provided by Nobosibirsk University Supercomputer Center and by SNIC through National Supercomputer Center at Linkoping Technical University (Sweden).",
year = "2019",
month = feb,
day = "1",
doi = "10.1515/zkri-2018-2109",
language = "English",
volume = "234",
pages = "79--84",
journal = "Zeitschrift fur Kristallographie - Crystalline Materials",
issn = "2194-4946",
publisher = "de Gruyter",
number = "2",
}