Computing the Helmholtz energy function of solids

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There are various methods of computing the Helmholtz energy function of solid phases. The most widely used is the procedure (See References 3 and 4) based on the techniques of thermodynamic integration. The usual implementations derive from the paper by Frenkel and Ladd (See Ref.3) which makes use of the Einstein crystal. Recently, a more efficient formalism has been developed by N. G. Almarza (see Ref. 5).

Self-referential method

  1. M. B. Sweatman "Self-referential Monte Carlo method for calculating the free energy of crystalline solids", Physical Review E 72 016711 (2005)
  2. Martin B. Sweatman, Alexander A. Atamas, and Jean-Marc Leyssale "The self-referential method combined with thermodynamic integration", Journal of Chemical Physics 128 064102 (2008)

See also

References

  1. William G. Hoover and Francis H. Ree "Use of Computer Experiments to Locate the Melting Transition and Calculate the Entropy in the Solid Phase", Journal of Chemical Physics 47 pp. 4873-4878 (1967)
  2. William G. Hoover and Francis H. Ree "Melting Transition and Communal Entropy for Hard Spheres", Journal of Chemical Physics 49 pp. 3609-3617 (1968)
  3. Daan Frenkel and Anthony J. C. Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres", Journal of Chemical Physics 81 pp. 3188-3193 (1984)
  4. J. M. Polson, E. Trizac, S. Pronk, and D. Frenkel, "Finite-size corrections to the free energies of crystalline solids", The Journal of Chemical Physics 112, pp. 5339-5342 (2000)
  5. N. G. Almarza, "Computation of the free energy of solids", Journal of Chemical Physics 126, pp 211103-1/3 (2007)
  6. Carlos Vega and Eva G. Noya "Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach", Journal of Chemical Physics 127 154113 (2007)
  7. Enrique de Miguel, Ramona G. Marguta and Elvira M. del Río "System-size dependence of the free energy of crystalline solids", Journal of Chemical Physics 127 154512 (2007)
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