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Nested sampling for materials : the case of hard spheres
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Pártay, Lívia B., Bartók, Albert P. and Csányi, Gábor (2014) Nested sampling for materials : the case of hard spheres. Physical Review E, 89 (2). 022302 . doi:10.1103/PhysRevE.89.022302 ISSN 1539-3755.
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Official URL: http://dx.doi.org/10.1103/PhysRevE.89.022302
Abstract
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by studying the three-dimensional hard-sphere model. Having obtained the partition function, we show how easy it is to calculate the compressibility and the free energy as functions of the packing fraction and local order, verifying that the transition to crystallinity has a very small barrier, and that the entropic contribution of jammed states to the free energy is negligible for packing fractions above the phase transition. We quantify the previously proposed schematic phase diagram and estimate the extent of the region of jammed states. We find that within our samples, the maximally random jammed configuration is surprisingly disordered.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Bayesian statistical decision theory -- Computer programs, Statistical mechanics -- Research, Probabilities -- Mathematical models | ||||
Journal or Publication Title: | Physical Review E | ||||
Publisher: | American Physical Society | ||||
ISSN: | 1539-3755 | ||||
Official Date: | 6 February 2014 | ||||
Dates: |
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Volume: | 89 | ||||
Number: | 2 | ||||
Article Number: | 022302 | ||||
DOI: | 10.1103/PhysRevE.89.022302 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Copyright Holders: | ©2014 American Physical Society | ||||
Date of first compliant deposit: | 12 February 2020 | ||||
Date of first compliant Open Access: | 25 February 2020 |
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