Theoretical study of structural phase transition and soft mode behavior in moganite

Authors

  • Mikhail Smirnov Saint-Petersburg State university
  • Dr
  • Dr
  • Dr

Keywords:

SILICA, MOGANITE, PHASE TRANSITION, DFT calculation, SOFT MODE, LATTICE DYNAMICS, negative thermal expansion

Abstract

Changes in the structure and lattice dynamics of the moganite during crystal expansion were studied using ab initio calculations within the framework of density functional theory. The  obtained results shed light on many anomalies in the temperature behavior of this crystal, such as the presence of a phase transition, soft mode condensation, elastic anomalies and negative thermal expansion. Comparison of the structural and dynamic properties of moganite and quartz opens up new possibilities for their identification in natural samples of mixed composition.

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Published

2024-02-08

How to Cite

Smirnov, M., Pankin, D., Roginskii, E., & Povolotckaia, A. (2024). Theoretical study of structural phase transition and soft mode behavior in moganite. OAJ Materials and Devices, 7. Retrieved from https://caip.co-ac.com/index.php/materialsanddevices/article/view/161

Issue

Vol. 7 (2023): OAJ Materials and Devices, Vol.7 (2023)

Section

Articles

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Copyright (c) 2024 Mikhail Smirnov, Dr, Dr, Dr

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