Molecular dynamics simulation of phase transitions in crystalline lead (II) fluoride

Using classical molecular dynamics applied to crystalline PbF2, we have simulated transitions between cubic and orthorhombic phases and reciprocally. These transitions were induced by pressure and temperature treatments. The orthorhombic phase was evidenced by analysis of different distribution func...

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Bibliographic Details
Published in:Materials chemistry and physics 2014-07, Vol.146 (1-2), p.170-174
Main Authors: Monteil, A., Chaussedent, S., Guichaoua, D.
Format: Article
Language:English
Subjects:
Computer modeling and simulation
Crystal structure
Molecular dynamics
Phase transitions
Physics
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Summary:Using classical molecular dynamics applied to crystalline PbF2, we have simulated transitions between cubic and orthorhombic phases and reciprocally. These transitions were induced by pressure and temperature treatments. The orthorhombic phase was evidenced by analysis of different distribution functions and XRD spectra drawn from the ions positions in the simulated samples. •We simulate phase transitions of crystalline lead fluoride.•We characterize the simulated phases.•The role of applied pressure and temperature is determined.•We interpret the transition as a lattice reorganization due to the ionic mobility.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2014.03.016