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Pressure-Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials
Jordan Dorrell1, Livia B Pártay1
1Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, U.K.
The Journal of Physical Chemistry. B
|June 17, 2020
Summary
Comparing lithium
Area of Science:
- Computational materials science
- Condensed matter physics
Background:
- Accurate interatomic potentials are crucial for simulating material properties.
- Existing models may have limitations at high pressures.
Purpose of the Study:
- To evaluate the performance and reliability of embedded-atom-type potential models (EAMs) and a modified embedded-atom model (MEAM) for lithium.
- To compare phase diagrams of different potential models under high pressure.
Main Methods:
- Utilized the nested sampling technique for phase diagram calculations.
- Investigated the pressure range of 0.01-20 GPa.
- Determined liquid-vapor critical point, melting curve, and stable solid phases.
Main Results:
- All models predicted body-centered-cubic (bcc) as the low-pressure stable structure.
- Significant variations in higher-pressure phases and ground-state structures were observed (fcc, hcp, stacking variants, open structures).
- One EAM model exhibited a maximum melting line temperature, consistent with experimental findings.
Conclusions:
- Interatomic potential models show significant differences in predicting lithium's high-pressure behavior.
- The Nichol and Ackland EAM demonstrates promising agreement with experimental melting behavior.
- Further refinement of interatomic potentials is needed for accurate high-pressure simulations.
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