TY - JOUR
T1 - Temperature induced twinning in aragonite
T2 - 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.
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 -