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...

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Bibliographic Details
Published in:The Journal of chemical physics 2013-11, Vol.139 (19), p.194706-194706
Main Authors: Slimani, A, Boukheddaden, K, Varret, F, Nishino, M, Miyashita, S
Format: Article
Language:English
Subjects:
Computer simulation
COMPUTERIZED SIMULATION
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Crossovers
Curvature
Dependence
Edge effect
Lattices
MONTE CARLO METHOD
Nucleation
Physics
RELAXATION
SPIN
STRESSES
Thermal relaxation
Transformations (mathematics)
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4829462