Three stable states simulated for 1D Spin-Crossover Nanoparticles using the Ising-Like model

Salah Eddine Allal; Camille Harlé; Devan Sohier; Thomas Dufaud; Pierre-Richard Dahoo; Jorge Linares

doi:10.1002/ejic.201700598

Journal articles

Three stable states simulated for 1D Spin-Crossover Nanoparticles using the Ising-Like model

Salah Eddine Allal ¹ Camille Harlé ¹ Devan Sohier ² Thomas Dufaud ^{3, 2} Pierre-Richard Dahoo ¹ Jorge Linares ^{4, 5}

1 PLANETO - LATMOS

LATMOS - Laboratoire Atmosphères, Milieux, Observations Spatiales

2 LI-PaRAD - Laboratoire d'Informatique Parallélisme Réseaux Algorithmes Distribués

3 MDLS - Maison de la Simulation

4 GEMAC - Groupe d'Etude de la Matière Condensée

5 PUCP - Pontificia Universidad Católica del Perú

Abstract : In the present work, numerical simulations for spin crossover 1D nanoparticles embedded in a matrix are presented and discussed in the framework of the Ising-like model taking into account short- (J), long-range (G) interaction as well as the interaction (L) between the surface molecules and the surroundings. Using a new algorithm, detailed in this contribution, to calculate the density of states for each macro-state, we have obtained a three-state thermal behaviour for some sets of parameters. We analyse the role of these different parameters, as well as the number of 1D SCO molecules, in the monitoring of this particular behaviour.

Keywords : Spin crossover Ising model Phase transitions Nanoparticles Size effects

Document type :

Journal articles

Domain :

Physics [physics] / Condensed Matter [cond-mat] / Materials Science [cond-mat.mtrl-sci]

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https://hal-insu.archives-ouvertes.fr/insu-01576549
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Submitted on : Wednesday, August 23, 2017 - 1:48:33 PM
Last modification on : Tuesday, November 16, 2021 - 5:11:14 AM

Three stable states simulated for 1D Spin-Crossover Nanoparticles using the Ising-Like model

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Three stable states simulated for 1D Spin-Crossover Nanoparticles using the Ising-Like model

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