Title
Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming
Date Issued
01 February 2021
Access level
metadata only access
Resource Type
journal article
Author(s)
Cazelles C.
Dahoo P.R.
Sohier D.
Dufaud T.
Boukheddaden K.
Université Paris-Saclay
Publisher(s)
Elsevier B.V.
Abstract
In the present work, numerical simulations based on a new algorithm specific for 2D configurational topology of spin crossover nanoparticles embedded in a matrix are presented and discussed in the framework of the Ising-like model taking into account for short- (J) and long-range (G) interactions as for surface effects (L). The new algorithm is applied to calculate the density of states for each macro-state, which is then used to calculate exactly the thermal behavior of spin-crossover nanoparticles under an applied pressure. We find that the pressure plays the role of a conjugate parameter of the temperature. Thus, increasing pressure is somehow equivalent to reducing the temperature.
Volume
187
Language
English
OCDE Knowledge area
Nano-tecnología
Scopus EID
2-s2.0-85091776335
Source
Computational Materials Science
ISSN of the container
09270256
Sponsor(s)
The authors are grateful to Sallah E. Allal and Camille Harlé who did the preliminary simulations during their master internship. CHAIR Materials Simulation and Engineering of UVSQ-UPSAY, the French “Ministère de la Recherche”, the Université de Versailles St. Quentin-en-Yvelines, Université Paris-Saclay, CNRS and ANR BISTA-MAT (ANR-12-BS07-0030-01) are warmly acknowledged for the financial support.
Sources of information: Directorio de Producción Científica Scopus