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Low temperature phase transformation in superionic conductors: A molecular dynamics study of silver sulfide

The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 90, Issue: 11, Page: 6580-6586
1989
  • 21
    Citations
  • 0
    Usage
  • 8
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    21
    • Citation Indexes
      21
  • Captures
    8

Article Description

Upon lowering the temperature below 450 K the superionic solid Ag S undergoes a structural phase transformation from a bcc sulfur lattice with the space group Im3m to a monoclinic lattice with the space group P2/c. We have successfully modeled this transformation using the variable size-shape form of molecular dynamics and a pair potential constructed earlier to model structural and transport properties in the superionic phase. Very good agreement is found between the partial pair distribution functions for the transformed crystal and the distribution functions calculated using the atomic positions obtained in x-ray studies. We also find good agreement between the three-body angular distributions calculated for the transformed system and distributions calculated for the structure based on the x-ray positions. © 1989 American Institute of Physics.

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