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Title: Properties of the low-spin high-spin interface during the relaxation of spin-crossover materials, investigated through an electro-elastic model

The present work is devoted to the spatio-temporal investigations of spin-crossover lattices during their thermal relaxation from high- to low-spin state. The analysis is performed using Monte Carlo simulations on a distortable 2D lattice the sites of which are occupied by high-spin (HS) or low-spin (LS) atoms. The lattice is circular in shape and the HS to LS transformation results in single domain nucleation followed by growth and propagation processes. The evolution of the LS:HS interface is monitored during the relaxation process, through the mapping of spin states, displacement fields, local stresses, and elastic energy. The results show a curved interface, the curvature of which is reversed at the mid-transformation. The local stresses and elastic energy peak at the vicinity of the HS:LS interface, with sizeable dependence upon the position along the front line which evidences the edge effects.
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4] ;  [3]
  1. Groupe d’Etudes de la Matière Condensée, CNRS-Université de Versailles, 45 Avenue des Etats Unis, F-78035 Versailles Cedex (France)
  2. Computational Materials Science Center, National Institute for Materials Science, Tsukuba, Ibaraki 305-0047 (Japan)
  3. (Japan)
  4. CREST, JST, 4-1-8 Honcho Kawaguchi, Saitama 332-0012 (Japan)
Publication Date:
OSTI Identifier:
22251388
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; MONTE CARLO METHOD; RELAXATION; SPIN; STRESSES