Phase diagram of the Lennard-Jones model: Difference between revisions

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<ref>[http://dx.doi.org/10.1063/1.2953327 Hagai Eshet, Fabien Bruneval, and Michele Parrinello "New Lennard-Jones metastable phase", Journal of Chemical Physics '''129''' 026101 (2008)]</ref>
<ref>[http://dx.doi.org/10.1063/1.2953327 Hagai Eshet, Fabien Bruneval, and Michele Parrinello "New Lennard-Jones metastable phase", Journal of Chemical Physics '''129''' 026101 (2008)]</ref>
==Solid phase==
==Solid phase==
<ref>[http://dx.doi.org/10.1063/1.4955061 Hertanto Adidharma and Sugata P. Tan "Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30", Journal of Chemical Physics '''145''' 014503 (2016)]</ref>.
The Lennard-Jones potential has been known to form either hexagonal close-packed (hcp) or face-centred-cubic (fcc) structure. <ref>[http://dx.doi.org/10.1063/1.4955061 Hertanto Adidharma and Sugata P. Tan "Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30", Journal of Chemical Physics '''145''' 014503 (2016)]</ref>
Recently it has been shown that the ground state structure strongly depends on pressure, cutoff radius and the potential truncation method; and stacking sequences (polytypes) other than fcc and hcp can be the ground state structure too, e.g. dhcp, 9R...etc.
<ref>[http://dx.doi.org/0.1039/c7cp02923c L.B. Partay et al. "Polytypism in the ground state structure of the Lennard-Jonesium", Physical Chemistry Chemical Physics '''19''' 19369 (2017)]</ref>.
 
==See also==
==See also==
*[[Lennard-Jones equation of state]]
*[[Lennard-Jones equation of state]]

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The phase diagram of the Lennard-Jones model.

2 dimensions

[1]

3 dimensions

A very nice example of the phase diagram in the density-temperature plane is given in Figure 3 of [2], and on the pressure-temperature plane in Figure 6 of [3].

4 dimensions

[4]

Metastable phase

[5]

Solid phase

The Lennard-Jones potential has been known to form either hexagonal close-packed (hcp) or face-centred-cubic (fcc) structure. [6] Recently it has been shown that the ground state structure strongly depends on pressure, cutoff radius and the potential truncation method; and stacking sequences (polytypes) other than fcc and hcp can be the ground state structure too, e.g. dhcp, 9R...etc. [7].

See also

References

Related reading