Charged lattice gas with a neutralizing background

V. A. Levashov, Michael Thorpe, B. W. Southern

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We study a model that was first introduced to describe the ordering of two different types of positive ions in the metal planes of layered hydroxides Ni1-xAlx(OH)2(CO3)x/2 ·yH2O. The ordering is assumed to occur due to long-range Coulomb interactions, and overall charge neutrality is provided by a negative background representing the hydroxide planes and CO3 2- anions. The previous study was restricted to the ground-state properties. Here we use a Monte Carlo technique to extend the study to finite temperatures. The model predicts that, at some values of the concentration x, the system can exhibit an instability and phase separate. In order to evaluate the precision of these Monte Carlo procedures, we first study a linear chain with finite-range interactions where exact solutions can be obtained using a transfer-matrix method. For a linear chain with infinite-range interactions, we use a devil's staircase formalism to obtain the dependence of the energy of the equilibrium configurations on x. Finally we study the two-dimensional triangular lattice using the same Monte Carlo techniques. In spite of its simplicity, the model predicts multiple first-order phase transitions. The model can be useful in applications such as modeling of the ordering of intercalated metal ions in positive electrodes of lithium batteries or in graphite.

Original languageEnglish (US)
Article number224109
Pages (from-to)2241091-22410912
Number of pages20169822
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume67
Issue number22
StatePublished - Jun 2003
Externally publishedYes

Fingerprint

Gases
gases
hydroxides
Hydroxides
Transfer matrix method
Graphite
Lithium batteries
stairways
lithium batteries
interactions
Coulomb interactions
positive ions
matrix methods
Ground state
Anions
Metal ions
metal ions
Negative ions
graphite
Phase transitions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Levashov, V. A., Thorpe, M., & Southern, B. W. (2003). Charged lattice gas with a neutralizing background. Physical Review B - Condensed Matter and Materials Physics, 67(22), 2241091-22410912. [224109].

Charged lattice gas with a neutralizing background. / Levashov, V. A.; Thorpe, Michael; Southern, B. W.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 67, No. 22, 224109, 06.2003, p. 2241091-22410912.

Research output: Contribution to journalArticle

Levashov, VA, Thorpe, M & Southern, BW 2003, 'Charged lattice gas with a neutralizing background', Physical Review B - Condensed Matter and Materials Physics, vol. 67, no. 22, 224109, pp. 2241091-22410912.
Levashov VA, Thorpe M, Southern BW. Charged lattice gas with a neutralizing background. Physical Review B - Condensed Matter and Materials Physics. 2003 Jun;67(22):2241091-22410912. 224109.
Levashov, V. A. ; Thorpe, Michael ; Southern, B. W. / Charged lattice gas with a neutralizing background. In: Physical Review B - Condensed Matter and Materials Physics. 2003 ; Vol. 67, No. 22. pp. 2241091-22410912.
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