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Solid phase stability of a double-minimum interaction potential system.

Ayumi Suematsu¹, Akira Yoshimori¹, Masafumi Saiki¹

¹Department of Physics, Kyushu University, Fukuoka 812-8581, Japan.

The Journal of Chemical Physics

|July 3, 2014

Summary

This summary is machine-generated.

We explored how altering interaction potentials affects crystal phases. Tuning the Gaussian pocket position in the Lennard-Jones-Gauss potential controls the stability of face-centered cubic (fcc) and body-centered cubic (bcc) crystal structures.

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Area of Science:

Condensed Matter Physics
Materials Science
Computational Chemistry

Background:

Understanding phase stability is crucial for designing materials.
Tuning interatomic potentials can influence crystal structure formation.
The Lennard-Jones potential is a standard model, but lacks complexity for some phenomena.

Purpose of the Study:

To investigate the phase stability of a system with a double-minimum interaction potential.
To determine how the depth and position of a Gaussian pocket affect crystal structures (fcc and bcc).
To demonstrate control over solid-phase stability by modifying potential functions.

Main Methods:

Thermodynamic perturbation theory was employed to study phase stability.
The Lennard-Jones-Gauss potential, featuring both a standard LJ minimum and a Gaussian pocket, was utilized.
Coexistence pressures for fcc and bcc crystals were calculated as a function of potential parameters.

Main Results:

The face-centered cubic (fcc) crystal can crystallize at zero pressure when the Gaussian pocket aligns with specific nearest-neighbor sites (1st or 3rd).
The body-centered cubic (bcc) crystal shows greater stability when its Gaussian pocket aligns with the 2nd nearest-neighbor sites.
The specific position of the Gaussian pocket dictates the stable crystal structure.

Conclusions:

The stable crystal structure (fcc or bcc) is controllable by adjusting the position of the Gaussian pocket within the potential.
Tuning the parameters of the potential function offers a method to control the stability of the solid phase.
This work highlights the importance of detailed potential engineering in predicting and controlling material properties.