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Four-body interaction energy for compressed solid krypton from quantum theory.

Chunling Tian¹, Na Wu, Fusheng Liu

¹Department of Physics, Southwest University, Chongqing 400715, China.

The Journal of Chemical Physics

|August 3, 2012

Summary

The four-body interaction in solid krypton is crucial for accurate equation of state predictions. Including these effects improves agreement with experimental data under high compression.

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Area of Science:

Condensed Matter Physics
Materials Science
Computational Chemistry

Background:

Understanding interatomic interactions is key to predicting material properties under extreme conditions.
Previous models often neglected or simplified higher-body interactions in solid krypton.

Purpose of the Study:

To quantify the significance of the four-body contribution in compressed solid krypton.
To develop a more accurate equation of state (EOS) for krypton.

Main Methods:

Employed the many-body expansion method and coupled cluster theory.
Calculated four-body interactions for various clusters in face-centered cubic krypton.
Determined both Hartree-Fock and correlation components of the four-body interaction up to eightfold compression.

Main Results:

Four-body interactions are negative at low compression (ratio < 2) due to dominant dispersive forces.
At higher compression, four-body contributions become repulsive, counteracting three-body over-softening.
The inclusion of four-body effects significantly improved agreement with experimental EOS data.

Conclusions:

Four-body interactions are essential for accurately describing the equation of state of solid krypton.
The developed model shows excellent agreement with experimental data from 0 to 130 GPa.
Predictions extend reliably to 300 GPa, validating the importance of higher-body interactions.