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==
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>
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.
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>.
<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==

Latest revision as of 10:59, 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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