Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming

Jorge Linares (1, 2) , Catherine Cazelles (3) , Pierre-Richard Dahoo (4) , Devan Sohier (5) , Thomas Dufaud (5) , Kamel Boukheddaden (6)

1 GEMAC - Groupe d'Etude de la Matière Condensée
2 Departamento de Ciencias [Lima]
3 UVSQ - Université de Versailles Saint-Quentin-en-Yvelines
4 PLANETO - LATMOS
5 LI-PaRAD - Laboratoire d'Informatique Parallélisme Réseaux Algorithmes Distribués
6 MDLS - Maison de la Simulation

In the present work, numerical simulations based on a new algorithm speci c for 2D con gurational 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 al- gorithm 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 nd that the pressure plays the role of a conjugate parameter of the temperature. Thus, increasing pressure is somehow equivalent to reducing the temperature.

Keywords: Phase transitions; Spin crossover; nanomaterials; dynamic programming 2

Domains: Materials Science [cond-mat.mtrl-sci]

Jorge Linares, Catherine Cazelles, Pierre-Richard Dahoo, Devan Sohier, Thomas Dufaud, et al.. Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming. Computational Materials Science, 2021, 187, pp.110061. ⟨10.1016/j.commatsci.2020.110061⟩. ⟨insu-02953987⟩