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Surface reconstructions and premelting of the (100) CaF2 surface
Somayeh Faraji1, S Alireza Ghasemi1, Behnam Parsaeifard2
1Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran.
Physical Chemistry Chemical Physics : PCCP
|July 16, 2019
Summary
Calcium fluoride (CaF2) surfaces exhibit complex sublattice premelting and superionicity at lower temperatures than bulk, revealed by advanced computational methods. This study details CaF2 surface reconstructions and dynamics.
Area of Science:
- Materials Science
- Surface Science
- Computational Chemistry
Background:
- Calcium fluoride (CaF2) is a key material with diverse applications.
- Understanding surface behavior is crucial for material performance.
- Previous studies on CaF2 surfaces are limited.
Purpose of the Study:
- Investigate surface reconstructions on the CaF2 (100) surface.
- Explore the impact of temperature on surface dynamics and phase transitions.
- Identify phenomena like sublattice premelting and superionicity at surfaces.
Main Methods:
- Minima Hopping Method (MHM) combined with a machine-learning interatomic potential (CENT).
- Molecular dynamics (MD) simulations in the canonical (NVT) ensemble.
- Analysis of atomic mean-square displacements (MSD).
Main Results:
- Approximately 80 distinct CaF2 (100) surface morphologies were identified with similar formation energies.
- The fluorine sublattice is less stable and more diffusive than the calcium sublattice at the surface.
- Surface sublattice premelting and superionicity were observed at temperatures below bulk values.
Conclusions:
- CaF2 (100) surfaces exhibit complex behavior, including sublattice premelting and superionicity.
- Surface phase transitions occur at lower temperatures compared to bulk CaF2.
- The (100) surface shows more complex behavior than other low-index surfaces.
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