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

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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==
==4 dimensions==
#[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>[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==
#[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>[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==
*[[Lennard-Jones equation of state]]
==References==
==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]]
[[category: phase diagrams]]

Latest revision as of 09:59, 28 July 2017

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The phase diagram of the Lennard-Jones model.

2 dimensions[edit]

[1]

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]

[4]

Metastable phase[edit]

[5]

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]

  1. ↑ 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)
  2. ↑ Jean-Pierre Hansen and Loup Verlet "Phase Transitions of the Lennard-Jones System", Physical Review 184 pp. 151-161 (1969)
  3. ↑ Alex Travesset "Phase diagram of power law and Lennard-Jones systems: Crystal phases", Journal of Chemical Physics 141 164501 (2014)
  4. ↑ M. Hloucha and S. I. Sandler "Phase diagram of the four-dimensional Lennard-Jones fluid", Journal of Chemical Physics 111 pp. 8043-8047 (1999)
  5. ↑ Hagai Eshet, Fabien Bruneval, and Michele Parrinello "New Lennard-Jones metastable phase", Journal of Chemical Physics 129 026101 (2008)
  6. ↑ 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)
  7. ↑ 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

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