Инд. авторы: Gavryushkin P.N., Recnik A., Daneu N., Sagatov N., Belonoshko A.B., Popov Z.I., Ribic V., Litasov K.D.
Заглавие: Temperature induced twinning in aragonite: transmission electron microscopy experiments and ab initio calculations
Библ. ссылка: Gavryushkin P.N., Recnik A., Daneu N., Sagatov N., Belonoshko A.B., Popov Z.I., Ribic V., Litasov K.D. Temperature induced twinning in aragonite: transmission electron microscopy experiments and ab initio calculations // Zeitschrift fur Kristallographie - Crystalline Materials. - 2019. - Vol.234. - Iss. 2. - P.79-84. - ISSN 2194-4946. - EISSN 2196-7105.
Внешние системы: DOI: 10.1515/zkri-2018-2109; РИНЦ: 38639995; SCOPUS: 2-s2.0-85058306822; WoS: 000457390700001;
Реферат: eng: 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 [1 (1) over bar0] zone axis were observed above 350 degrees 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.
Ключевые слова: CRYSTAL-STRUCTURE; THERMAL-EXPANSION; X-RAY-DIFFRACTION; TOTAL-ENERGY CALCULATIONS; DENSITY; symmetry; super-structural reflections; domains; density functional theory; twinning; HIGH-PRESSURE;
Издано: 2019
Физ. характеристика: с.79-84