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@ARTICLE{Ballone:41883,
      author       = {Ballone, P. and Jones, G. J.},
      title        = {{A} reactive force field simulation of liquid-liquid phase
                      transitions in phosphorus},
      journal      = {The journal of chemical physics},
      volume       = {121},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PreJuSER-41883},
      pages        = {8147 - 8157},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {A force field model of phosphorus has been developed based
                      on density functional (DF) computations and experimental
                      results, covering low energy forms of local tetrahedral
                      symmetry and more compact (simple cubic) structures that
                      arise with increasing pressure. Rules tailored to DF data
                      for the addition, deletion, and exchange of covalent bonds
                      allow the system to adapt the bonding configuration to the
                      thermodynamic state. Monte Carlo simulations in the N-P-T
                      ensemble show that the molecular (P(4)) liquid phase, stable
                      at low pressure P and relatively low temperature T,
                      transforms to a polymeric (gel) state on increasing either P
                      or T. These phase changes are observed in recent experiments
                      at similar thermodynamic conditions, as shown by the close
                      agreement of computed and measured structure factors in the
                      molecular and polymer phases. The polymeric phase obtained
                      by increasing pressure has a dominant simple cubic
                      character, while the polymer obtained by raising T at
                      moderate pressure is tetrahedral. Comparison with DF results
                      suggests that the latter is a semiconductor, while the cubic
                      form is metallic. The simulations show that the T-induced
                      polymerization is due to the entropy of the configuration of
                      covalent bonds, as in the polymerization transition in
                      sulfur. The transition observed with increasing P is the
                      continuation at high T of the black P to arsenic (A17)
                      structure observed in the solid state, and also corresponds
                      to a semiconductor to metal transition.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:15485279},
      UT           = {WOS:000224456500069},
      doi          = {10.1063/1.1801271},
      url          = {https://juser.fz-juelich.de/record/41883},
}