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Size-asymmetrical Lennard-Jones solid solutions: Interstitials and substitutions.
1Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
The Journal of Chemical Physics
|May 3, 2018
Summary
Compression of mixed Lennard-Jones particles reveals solid solutions. Small particles dissolve interstitially and substitutionally, with substitutional solute levels increasing with pressure but remaining a small fraction.
Area of Science:
- Computational physics
- Materials science
- Statistical mechanics
Background:
- Understanding solid solutions is crucial for materials design.
- Compression significantly alters phase behavior and solute incorporation.
- Lennard-Jones potentials model interatomic interactions effectively.
Purpose of the Study:
- To investigate solid solution formation in compressed mixtures of Lennard-Jones particles.
- To determine the phase compositions and solute concentrations under pressure.
- To characterize the structural and dynamic properties of these solid solutions.
Main Methods:
- Grand Canonical Monte Carlo (GCMC) simulations.
- Gibbs-Duhem integration for phase equilibrium calculations.
- Analysis of interstitial and substitutional solute incorporation.
Main Results:
- Coexisting solid and liquid phases were identified at various pressures.
- Small particles were found to dissolve in both interstitial and substitutional sites.
- Substitutional solute levels increased with pressure but constituted a minor fraction (<2%).
Conclusions:
- Compression drives the formation of substitutional solid solutions in these mixtures.
- The behavior of these solutions differs from hard-sphere systems.
- Simulation methods provide detailed insights into complex phase behavior.
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