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Phosphorus: first principle simulation of a liquid-liquid phase transition
Luca M Ghiringhelli1, Evert Jan Meijer
1van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands. lghiring@science.uva.nl
The Journal of Chemical Physics
|May 28, 2005
Summary
We simulated phosphorus
Area of Science:
- Condensed matter physics
- Materials science
- Computational chemistry
Background:
- Phosphorus exhibits complex phase behavior under pressure.
- Understanding liquid-liquid phase transitions is crucial for materials science.
- Previous computational studies used less accurate methods.
Purpose of the Study:
- To investigate the liquid-liquid phase transition in phosphorus using advanced computational methods.
- To elucidate the structural and electronic changes during this transition.
- To compare results with experimental data and less accurate theoretical models.
Main Methods:
- Car-Parrinello molecular dynamics simulations.
- Gradient-corrected density functional (B-LYP) for electronic structure.
- Constant pressure simulations at 1500 K.
Main Results:
- Observed a first-order phase transition from molecular P4 to an atomic network liquid.
- Density increased discontinuously, accompanied by an insulator-to-metal transition.
- Calculated structure factor trends matched experimental observations.
- Identified "butterfly" P4 molecules as potential transition seeds.
Conclusions:
- Advanced density functional theory accurately predicts phosphorus's liquid-liquid phase transition.
- The transition involves significant structural and electronic property changes.
- Local density approximation results for this transition are fortuitous.
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