Negative thermal expansion in single-component systems with isotropie interactions

Mikael C. Rechtsman, Frank H. Stillinger, Salvatore Torquato

Research output: Contribution to journalArticle

20 Scopus citations

Abstract

We have devised an isotropic interaction potential that gives rise to negative thermal expansion (NTE) behavior in equilibrium many-particle systems in both two and three dimensions over a wide temperature and pressure range (including zero pressure). An optimization procedure is used in order to find a potential that yields a strong NTE effect. A key feature of the potential that gives rise to this behavior is the softened interior of its basin of attraction. Although such anomalous behavior is well-known in material systems with directional interactions (e.g., zirconium tungstate), to our knowledge, this is the first time that NTE behavior has been established to occur in single-component many-particle systems for isotropic interactions. Using constantpressure Monte Carlo simulations, we show that as the temperature is increased, the system exhibits negative, zero, and then positive thermal expansion before melting (for both two- and three-dimensional systems). The behavior is explicitly compared to that of a Lennard-Jones system, which exhibits typical expansion upon heating for all temperatures and pressures.

Original languageEnglish (US)
Pages (from-to)12816-12821
Number of pages6
JournalJournal of Physical Chemistry A
Volume111
Issue number49
DOIs
StatePublished - Dec 13 2007

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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