Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Temperature induced twinning in aragonite: Transmission electron microscopy experiments and ab initio calculations. / Gavryushkin, Pavel N.; Rečnik, Aleksander; Daneu, Nina и др.
в: Zeitschrift fur Kristallographie - Crystalline Materials, Том 234, № 2, 01.02.2019, стр. 79-84.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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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