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The European Physical Journal Special Topics

, Volume 222, Issue 5, pp 1137–1159 | Cite as

Elastic Ising-like model for the nucleation and domain formation in spin crossover molecular solids

  • W. NicolazziEmail author
  • J. Pavlik
  • S. Bedoui
  • G. Molnár
  • A. Bousseksou
Regular Article Structural and Magnetic Transformations

Abstract

We investigate the nucleation, domain formation and propagation mechanisms observed in Spin Crossover materials, in the framework of an Ising-like model taking into account the elastic nature of the interactions. In Spin Crossover materials, the intermolecular coupling originates from a volume difference between the High Spin and the Low Spin molecular states and is simulated by anharmonic interaction potentials whose strengths are molecular-state-dependent. Using Monte Carlo methods, the phase diagram has been established. We show that the model contains both Ising short-range couplings and long-range elastic interactions. In particular, the results of long-range elastic models are reproduced. The introduction of lattice dynamics leads to the existence of spatial distributions of interaction energy and crystal field, corresponding to a local definition of physical properties. The nucleation process becomes highly dependent on the structural inhomogeneities induced by the spin transition. In this approach, connections strength between neighboring molecules are no more equivalent and have different ability to propagate domains. The presence of short-range Ising couplings gives rise to the occurrence of strong bonds forming a volume in which domains of the daughter phase can grow; in this case a macroscopic phase separation appears during the first order transition, even in a system with periodic boundary conditions. By contrast, in the case of a model with only long-range elastic interactions; strong bonds are uniformly spread in the lattice and a homogeneous phase transformation is observed, in good agreement with previous theoretical investigations.

Keywords

High Spin European Physical Journal Special Topic Order Transition Thermal Evolution Spin Transition 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© EDP Sciences and Springer 2013

Authors and Affiliations

  • W. Nicolazzi
    • 1
    Email author
  • J. Pavlik
    • 2
  • S. Bedoui
    • 3
  • G. Molnár
    • 1
  • A. Bousseksou
    • 1
  1. 1.Laboratoire de Chimie de Coordination, CNRS UPR-8241 and Université de Toulouse, UPS, INPToulouseFrance
  2. 2.Institute of Inorganic Chemistry (FCHPT)Slovak University of TechnologyBratislavaSlovakia
  3. 3.Faculty of SciencesMonastir UniversityMonastirTunisia

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