### 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 Ni_{1-x}Al_{x}(OH)_{2}(CO_{3})_{x/2} ·yH_{2}O. 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 CO_{3}
^{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 language | English (US) |
---|---|

Article number | 224109 |

Pages (from-to) | 2241091-22410912 |

Number of pages | 20169822 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 67 |

Issue number | 22 |

State | Published - Jun 2003 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*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.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 67, no. 22, 224109, pp. 2241091-22410912.

}

TY - JOUR

T1 - Charged lattice gas with a neutralizing background

AU - Levashov, V. A.

AU - Thorpe, Michael

AU - Southern, B. W.

PY - 2003/6

Y1 - 2003/6

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0041704617&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0041704617&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0041704617

VL - 67

SP - 2241091

EP - 22410912

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 22

M1 - 224109

ER -