Phase diagram of the Lennard-Jones model: Difference between revisions
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<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>, | <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>. | 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== | ==4 dimensions== | ||
<ref>[http://dx.doi.org/10.1063/1.480138 | <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== | ==Metastable phase== | ||
<ref>[http://dx.doi.org/10.1063/1.2953327 | <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 [[Building up an hexagonal close packing structure |hexagonal close-packed]] (hcp) or [[Building up a face centered cubic lattice |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 Lívia B. Pártay, Christoph Ortner, Albert P. Bartók, Chris J. Pickard and Gábor Csányi "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]] | ||
Latest revision as of 09:59, 28 July 2017
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The phase diagram of the Lennard-Jones model.
2 dimensions[edit]
3 dimensions[edit]
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[edit]
Metastable phase[edit]
Solid phase[edit]
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[edit]
References[edit]
- ↑ 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)
- ↑ Jean-Pierre Hansen and Loup Verlet "Phase Transitions of the Lennard-Jones System", Physical Review 184 pp. 151-161 (1969)
- ↑ Alex Travesset "Phase diagram of power law and Lennard-Jones systems: Crystal phases", Journal of Chemical Physics 141 164501 (2014)
- ↑ M. Hloucha and S. I. Sandler "Phase diagram of the four-dimensional Lennard-Jones fluid", Journal of Chemical Physics 111 pp. 8043-8047 (1999)
- ↑ Hagai Eshet, Fabien Bruneval, and Michele Parrinello "New Lennard-Jones metastable phase", Journal of Chemical Physics 129 026101 (2008)
- ↑ 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)
- ↑ Lívia B. Pártay, Christoph Ortner, Albert P. Bartók, Chris J. Pickard and Gábor Csányi "Polytypism in the ground state structure of the Lennard-Jonesium", Physical Chemistry Chemical Physics 19 19369 (2017)
Related reading
- B. Smit "Phase diagrams of Lennard‐Jones fluids", Journal of Chemical Physics 96 pp. 8639-8640 (1992)
- 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)
- 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)