Molecular dynamics study of tridymite

IUCrJ
Akira TakadaC Richard A Catlow

Abstract

Structural changes in tridymite have been investigated by molecular dynamics simulation. Two thermal processes were carried out, one cooling from the high-temperature hexagonal structure of tridymite (HP-tridymite) and the other heating from the low-temperature monoclinic structure of tridymite (MX1-tridymite). The former process showed that HP, LHP (low-temperature hexagonal structure), OC (orthorhombic structure with C2221 symmetry) and OP (orthorhombic structure with P212121 symmetry)-like structures appeared in sequence. In contrast, the latter process showed that MX1, OP, OC, LHP and HP-like structures appeared in sequence. Detailed analysis of the calculated structures showed that the configuration underwent stepwise changes associated with several characteristic modes. First, the structure of HP-tridymite determined from diffraction experiments was identified as a time-averaged structure in a similar manner to β-cristobalite, thus indicating the important role of floppy modes of oxygen atoms at high temperature - one of the common features observed in silica crystals and glass. Secondly, the main structural changes were ascribed to a combination of distortion of the six-membered rings in the layers and misalignment betwe...Continue Reading

References

Apr 16, 1990·Physical Review Letters· van Beest BW van Santen RA

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Citations

Sep 18, 2020·IUCrJ·C Richard A Catlow
Apr 1, 2019·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Seungyeol Lee, Huifang Xu
Jul 19, 2019·IUCrJ·C Richard A Catlow

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