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Phase diagram of power law and Lennard-Jones systems: Crystal phases

TitlePhase diagram of power law and Lennard-Jones systems: Crystal phases
Publication TypeJournal Article
Year of Publication2014
AuthorsTravesset, A
JournalJournal of Chemical Physics
Volume141
Pagination164501
Date Published10
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000344589700056
Keywordsentropy, fcc, free-energy, model systems, monte-carlo method, potentials, solid-fluid coexistence, spheres, structural-properties
Abstract

An extensive characterization of the low temperature phase diagram of particles interacting with power law or Lennard-Jones potentials is provided from Lattice Dynamical Theory. For power law systems, only two lattice structures are stable for certain values of the exponent (or softness) (A15, body centered cube (bcc)) and two more (face centered cubic (fcc), hexagonal close packed (hcp)) are always stable. Among them, only the fcc and bcc are equilibrium states. For Lennard-Jones systems, the equilibrium states are either hcp or fcc, with a coexistence curve in pressure and temperature that shows reentrant behavior. The hcp solid never coexists with the liquid. In all cases analyzed, for both power law and Lennard-Jones potentials, the fcc crystal has higher entropy than the hcp. The role of anharmonic terms is thoroughly analyzed and a general thermodynamic integration to account for them is proposed. (C) 2014 AIP Publishing LLC.

DOI10.1063/1.4898371
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