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Phase diagram of a Lennard-Jones solid (1993)

Choi, Yumi ; Ree, Taikyue ; Ree, Francis H.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 99 (1993), S. 9917-9919

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A phase diagram of a Lennard-Jones solid at kT/ε≥0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.465389

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