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Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations. / Gavryushkin, Pavel N.; Rečnik, Aleksander; Daneu, Nina et al.

In: Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 234, No. 2, 01.02.2019, p. 79-84.

Research output: Contribution to journal › Article › peer-review

Harvard

Gavryushkin, PN, Rečnik, A, Daneu, N, Sagatov, N, Belonoshko, AB, Popov, ZI, Ribić, V & Litasov, KD 2019, 'Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations', Zeitschrift fur Kristallographie - Crystalline Materials, vol. 234, no. 2, pp. 79-84. https://doi.org/10.1515/zkri-2018-2109

APA

Gavryushkin, P. N., Rečnik, A., Daneu, N., Sagatov, N., Belonoshko, A. B., Popov, Z. I., Ribić, V., & Litasov, K. D. (2019). Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations. Zeitschrift fur Kristallographie - Crystalline Materials, 234(2), 79-84. https://doi.org/10.1515/zkri-2018-2109

Vancouver

Gavryushkin PN, Rečnik A, Daneu N, Sagatov N, Belonoshko AB, Popov ZI et al. Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations. Zeitschrift fur Kristallographie - Crystalline Materials. 2019 Feb 1;234(2):79-84. doi: 10.1515/zkri-2018-2109

Author

Gavryushkin, Pavel N. ; Rečnik, Aleksander ; Daneu, Nina et al. / Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations. In: Zeitschrift fur Kristallographie - Crystalline Materials. 2019 ; Vol. 234, No. 2. pp. 79-84.

BibTeX

@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",

}

RIS

TY - JOUR

T1 - Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations

AU - Gavryushkin, Pavel N.

AU - Rečnik, Aleksander

AU - Daneu, Nina

AU - Sagatov, Nursultan

AU - Belonoshko, Anatoly B.

AU - Popov, Zakhar I.

AU - Ribić, Vesna

AU - Litasov, Konstantin D.

N1 - 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).

PY - 2019/2/1

Y1 - 2019/2/1

N2 - 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.

AB - 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.

KW - density functional theory

KW - domains

KW - superstructural reflections

KW - symmetry

KW - twinning

KW - DENSITY

KW - super-structural reflections

KW - HIGH-PRESSURE

KW - THERMAL-EXPANSION

KW - CRYSTAL-STRUCTURE

KW - X-RAY-DIFFRACTION

KW - TOTAL-ENERGY CALCULATIONS

UR - http://www.scopus.com/inward/record.url?scp=85058306822&partnerID=8YFLogxK

U2 - 10.1515/zkri-2018-2109

DO - 10.1515/zkri-2018-2109

M3 - Article

AN - SCOPUS:85058306822

VL - 234

SP - 79

EP - 84

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 2

ER -

ID: 17894693