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Data on A parametric temperature dependent potential for β-PbF2: A numerical investigation by molecular dynamics
Jeison D López1, Griselda García2, Hernando Correa3
1Departamento de Física, Universidad del Valle, A.A. 25360, Cali, Colombia.
This study details a temperature-dependent potential for beta-lead fluoride (β-PbF2) using molecular dynamics simulations. These findings are crucial for understanding β-PbF2
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Beta-lead fluoride (β-PbF2) is an ionic conductor exhibiting superionic behavior above 711 K.
- Understanding temperature-dependent properties is vital for applications in solid-state batteries and detectors.
Purpose of the Study:
- To present data on a parametric temperature-dependent potential for β-PbF2.
- To facilitate further research and applications of β-PbF2.
Main Methods:
- Molecular dynamics (MD) simulations were performed using the DL_POLY Classic 1.9 package.
- The rigid ion approach and Buckingham pair-potential were employed.
Main Results:
- A parametric potential accurately describing temperature-dependent behavior was developed.
- The data generated are novel and not previously published.
Conclusions:
- The developed potential provides a valuable tool for simulating β-PbF2.
- This work supports the use of β-PbF2 in advanced technological applications.
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