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Crystal structures of model lithium halides in bulk phase and in clusters
1Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada.
The Journal of Chemical Physics
|April 24, 2017
Summary
Computational models for lithium halides (LiF, LiCl, LiBr, LiI) show discrepancies with experimental stability for wurtzite and rock salt structures. Force field improvements are needed for accurate simulations of crystal nucleation.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Background:
- The stability of crystal structures is crucial for understanding material properties.
- Lithium halides (LiF, LiCl, LiBr, LiI) can adopt wurtzite or rock salt structures.
- Accurate modeling of these structures is essential for simulation studies.
Purpose of the Study:
- To compare the stability of wurtzite and rock salt crystal structures for four lithium halides.
- To evaluate the performance of Tosi-Fumi and Joung-Cheatham potentials in predicting crystal stability.
- To investigate the behavior of finite-size clusters and the influence of temperature on crystal structure preference.
Main Methods:
- Lattice energy calculations
- Molecular dynamics simulations
- Modeling of infinite crystals and finite clusters
Main Results:
- Tosi-Fumi potential predicts wurtzite as more stable for all Li halides, contradicting experimental data.
- Joung-Cheatham potential shows rock salt stability for LiF and LiCl, but wurtzite for LiBr and LiI.
- Finite clusters exhibit size-dependent structures, with small wurtzite clusters being unstable and rearranging.
- Entropic effects favor wurtzite at higher temperatures.
Conclusions:
- Existing force fields for lithium halides require refinement to accurately reproduce experimental crystal structure stability.
- Simulation models need to account for finite-size effects and temperature-dependent contributions for accurate nucleation studies.
- The study highlights limitations in current computational approaches for predicting lithium halide crystal structures.
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