Studies in molecular dynamics. XVIII. The square-well phase diagram
- 1 September 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 73 (5), 2430-2434
- https://doi.org/10.1063/1.440393
Abstract
Accurate molecular dynamics calculations have been made for the thermodynamic properties of the square‐well potential in the solid phase. Hard‐sphere perturbation terms for fcc and hcp phases have been computed over the solid range, and a phase diagram including solid–solid and solid–liquid phase boundaries has been constructed. The discontinuous square‐well potential gives rise to an fcc–fcc phase transition which ends in a critical point. Both fcc and hcp phases have regions of stability, but calculations show that bcc is unstable.Keywords
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