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High-temperature molecular dynamics simulation of aragonite.

Akira Miyake1, Jun Kawano

  • 1Department of Earth and Planetary Science, Faculty of Science, Kyoto University, Kitashirakawa-Oiwake, Sakyo-ku, Kyoto 606-8502, Japan. miya@kueps.kyoto-u.ac.jp

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 12, 2011
PubMed
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This summary is machine-generated.

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A new hexagonal aragonite phase emerges above 510 K during molecular dynamics simulations. This metastable phase transition, important for aragonite formation, involves structural shifts in carbonate groups and calcium coordination.

Area of Science:

  • Geochemistry
  • Crystallography
  • Materials Science

Background:

  • Aragonite and calcite are common polymorphs of calcium carbonate.
  • Understanding phase transitions is crucial for geochemistry and materials science.

Purpose of the Study:

  • To investigate the formation of new phases of aragonite under specific conditions using molecular dynamics.
  • To characterize the structural and energetic properties of the newly discovered hexagonal aragonite phase.

Main Methods:

  • Molecular dynamics simulations were employed using the aragonite structure as the initial state.
  • Simulations were conducted at temperatures above 510 K and a pressure of 1 atm.
  • Analysis of structural changes, phase transitions, and coordination environments.

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Main Results:

  • A novel hexagonal aragonite phase (space group P6₃22) was identified above 510 K at 1 atm.
  • This represents a first-order phase transition occurring metastably within the calcite stability region.
  • The hexagonal aragonite structure exhibits rotated CO₃ groups and distorted CaO₆ octahedra compared to orthorhombic aragonite and calcite.

Conclusions:

  • Hexagonal aragonite may play a significant role in the metastable formation of aragonite within the calcite stability field.
  • The observed structural characteristics suggest implications for understanding crystal growth and defect development, such as sector trilling in aragonite.