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Phase diagram of the Lennard-Jones model

2017-07-27T14:52:27Z

51.9.120.47: /* Solid phase */

{{Stub-general}}
The [[phase diagrams |phase diagram]] of the [[Lennard-Jones model]].
==2 dimensions==
<ref>[http://dx.doi.org/10.1016/0378-4371(81)90222-3 J. A. Barker, D. Henderson, and F. F. Abraham "Phase diagram of the two-dimensional Lennard-Jones system; Evidence for first-order transitions", Physica A '''106''' pp. 226-238 (1981)]</ref>
==3 dimensions==
A very nice example of the phase diagram in the [[density-temperature]] plane is given in Figure 3 of
<ref>[http://dx.doi.org/10.1103/PhysRev.184.151 Jean-Pierre Hansen and Loup Verlet "Phase Transitions of the Lennard-Jones System", Physical Review '''184''' pp. 151-161 (1969)]</ref>,
and on the [[Phase diagrams: Pressure-temperature plane|pressure-temperature plane]] in Figure 6 of <ref>[http://dx.doi.org/10.1063/1.4898371 Alex Travesset "Phase diagram of power law and Lennard-Jones systems: Crystal phases", Journal of Chemical Physics '''141''' 164501 (2014)]</ref>.
==4 dimensions==
<ref>[http://dx.doi.org/10.1063/1.480138 M. Hloucha and S. I. Sandler "Phase diagram of the four-dimensional Lennard-Jones fluid", Journal of Chemical Physics '''111''' pp. 8043-8047 (1999)]</ref>
==Metastable phase==
<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==
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/10.1039/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==
*[[Lennard-Jones equation of state]]
==References==
<references/>
'''Related reading'''
*[http://dx.doi.org/10.1063/1.462271 B. Smit "Phase diagrams of Lennard‐Jones fluids", Journal of Chemical Physics '''96''' pp. 8639-8640 (1992)]
*[http://dx.doi.org/10.1063/1.4720089 Hiroshi Watanabe, Nobuyasu Ito, and Chin-Kun Hu "Phase diagram and universality of the Lennard-Jones gas-liquid system", Journal of Chemical Physics '''136''' 204102 (2012)]
*[http://dx.doi.org/10.1063/1.4944069 C. Calero1, C. Knorowski and A. Travesset "Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system", Journal of Chemical Physics '''144''' 124102 (2016)]

[[category: phase diagrams]]

Phase diagram of the Lennard-Jones model

2017-07-27T14:50:40Z

51.9.120.47: /* Solid phase */

{{Stub-general}}
The [[phase diagrams |phase diagram]] of the [[Lennard-Jones model]].
==2 dimensions==
<ref>[http://dx.doi.org/10.1016/0378-4371(81)90222-3 J. A. Barker, D. Henderson, and F. F. Abraham "Phase diagram of the two-dimensional Lennard-Jones system; Evidence for first-order transitions", Physica A '''106''' pp. 226-238 (1981)]</ref>
==3 dimensions==
A very nice example of the phase diagram in the [[density-temperature]] plane is given in Figure 3 of
<ref>[http://dx.doi.org/10.1103/PhysRev.184.151 Jean-Pierre Hansen and Loup Verlet "Phase Transitions of the Lennard-Jones System", Physical Review '''184''' pp. 151-161 (1969)]</ref>,
and on the [[Phase diagrams: Pressure-temperature plane|pressure-temperature plane]] in Figure 6 of <ref>[http://dx.doi.org/10.1063/1.4898371 Alex Travesset "Phase diagram of power law and Lennard-Jones systems: Crystal phases", Journal of Chemical Physics '''141''' 164501 (2014)]</ref>.
==4 dimensions==
<ref>[http://dx.doi.org/10.1063/1.480138 M. Hloucha and S. I. Sandler "Phase diagram of the four-dimensional Lennard-Jones fluid", Journal of Chemical Physics '''111''' pp. 8043-8047 (1999)]</ref>
==Metastable phase==
<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==
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==
*[[Lennard-Jones equation of state]]
==References==
<references/>
'''Related reading'''
*[http://dx.doi.org/10.1063/1.462271 B. Smit "Phase diagrams of Lennard‐Jones fluids", Journal of Chemical Physics '''96''' pp. 8639-8640 (1992)]
*[http://dx.doi.org/10.1063/1.4720089 Hiroshi Watanabe, Nobuyasu Ito, and Chin-Kun Hu "Phase diagram and universality of the Lennard-Jones gas-liquid system", Journal of Chemical Physics '''136''' 204102 (2012)]
*[http://dx.doi.org/10.1063/1.4944069 C. Calero1, C. Knorowski and A. Travesset "Determination of anharmonic free energy contributions: Low temperature phases of the Lennard-Jones system", Journal of Chemical Physics '''144''' 124102 (2016)]

[[category: phase diagrams]]