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    Rights statement: Copyright 2021 American Institute of Physics. The following article appeared in The Journal of Chemical Physics 154, 2021 and may be found at http://dx.doi.org/10.1063/5.0044833 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants

Research output: Contribution to journalJournal articlepeer-review

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  • V. Khanna
  • J. Anwar
  • D. Frenkel
  • M.F. Doherty
  • B. Peters
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Article number164509
<mark>Journal publication date</mark>28/04/2021
<mark>Journal</mark>Journal of Chemical Physics
Issue number16
Volume154
Number of pages8
Publication StatusPublished
Early online date27/04/21
<mark>Original language</mark>English

Abstract

Free energies of crystals computed using a center of mass constraint require a finite-size correction, as shown in previous work by Polson et al. [J. Chem. Phys. 112, 5339-5342 (2000)]. Their reference system is an Einstein crystal with equal spring constants. In this paper, we extend the work of Polson et al. [J. Chem. Phys. 112, 5339-5342 (2000)] to the case of differing spring constants. The generalization is convenient for constraining the center of mass in crystals with atoms of differing masses, and it helps to optimize the free energy calculations. To test the theory, we compare the free energies of LiI and NaCl crystals from calculations with differing spring constants to those computed using equal spring constants. Using these center of mass finite size corrections, we compute the true free energies of these crystals for different system sizes to eliminate the intrinsic finite-size effects. These calculations help demonstrate the size of these finite-size corrections relative to other contributions to the absolute free energy of the crystals.

Bibliographic note

Copyright 2021 American Institute of Physics. The following article appeared in The Journal of Chemical Physics 154, 2021 and may be found at http://dx.doi.org/10.1063/5.0044833 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.