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RESEARCH PRODUCT
A tight-binding potential for the simulation of solid and liquid iodine
I A StepanovThorsten Koslowskisubject
Work (thermodynamics)Range (particle radiation)ChemistryInteratomic potentialCrystal structureCondensed Matter PhysicsMetalTight bindingChemical bondChemical physicsvisual_artHalogenvisual_art.visual_art_mediumPhysical chemistryGeneral Materials Sciencedescription
In this work, we suggest an interatomic potential for iodine applicable to the simulation of the condensed phases of the halogen within the temperature and density range accessible to experiments. The potential includes an attractive term that is partitioned into directional chemical bonding with a many-particle character and a pairwise interaction. Despite its simplicity, the potential reproduces the crystal structure of solid iodine, the presence of atomic phases with increasing pressure, and the metallic or insulating character of the solid phases. Finally, we present preliminary simulation results for fluid iodine.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-04-22 | Journal of Physics: Condensed Matter |