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Interplay between the structure and dynamics in liquid and undercooled boron: an ab initio molecular dynamics
1Sciences et Ingénierie des Matériaux et Procédés, UMR CNRS 5266, Grenoble INP, BP 75, 38402 Saint-Martin d'Hères Cedex, France.
The Journal of Chemical Physics
|December 22, 2014
Summary
This study reveals that liquid and undercooled boron exhibit significant short-range order (SRO) and medium-range order (MRO). This order influences boron
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Understanding the structural and dynamic properties of liquid and undercooled elements is crucial for materials science.
- Boron's unique bonding characteristics present challenges in predicting its behavior under extreme conditions.
Purpose of the Study:
- To investigate the structural and dynamic properties of liquid and undercooled boron.
- To elucidate the role of short-range order (SRO) and medium-range order (MRO) in boron's behavior.
Main Methods:
- Ab initio molecular dynamics (AIMD) simulations were employed.
- Analysis focused on structural ordering and dynamic properties.
Main Results:
- Both liquid and undercooled boron exhibit pronounced SRO, characterized by inverted umbrella structural units.
- A developing MRO was observed in the undercooling regime, linked to increased inverted umbrella units and their interconnections.
- Partial crystallization into the β-rhombohedral crystal phase was evidenced below 1900 K.
Conclusions:
- SRO and MRO significantly influence the structural evolution of boron.
- These ordering phenomena explain the observed diffusion and shear viscosity behaviors, aligning with experimental data.
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