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Related Experiment Videos

Pressure-induced ordering in adamantane: a Monte Carlo simulation study.

N Arul Murugan1, S Yashonath

  • 1Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, India 560012.

The Journal of Physical Chemistry. B
|July 21, 2006
PubMed
Summary

Adamantane

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Area of Science:

  • Solid-state physics
  • Computational chemistry
  • Materials science

Background:

  • Adamantane exhibits complex phase behavior with distinct crystalline and plastic crystalline phases.
  • Understanding phase transitions is crucial for predicting material properties under varying conditions.

Purpose of the Study:

  • To investigate the phase transitions of adamantane under varying temperature and pressure conditions.
  • To characterize the structural differences between adamantane's crystalline and plastic crystalline phases.

Main Methods:

  • Isothermal-isobaric ensemble Monte Carlo simulations were performed.
  • A variable shape simulation cell and the modified Williams potential were employed.

Main Results:

  • At room temperature, adamantane transforms from a plastic crystalline phase to a crystalline phase upon increasing pressure.
  • This high-pressure crystalline phase is identical to the low-temperature ordered tetragonal phase.
  • Radial distribution functions indicate subtle structural differences between the high-pressure and low-temperature crystalline phases.

Conclusions:

  • The study elucidates the pressure-induced phase transition in adamantane at room temperature.
  • The coexistence curve between crystalline and plastic crystalline phases was determined up to 4 GPa.

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