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

Pavel N. Gavryushkin, Aleksander Rečnik, Nina Daneu, Nursultan Sagatov, Anatoly B. Belonoshko, Zakhar I. Popov, Vesna Ribić, Konstantin D. Litasov

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)79-84
Number of pages6
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume234
Issue number2
DOIs
Publication statusPublished - 1 Feb 2019

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

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