Monte Carlo entropic sampling applied to Ising-like model for 2D and 3D systems

[摘要] In this paper we present the Monte Carlo entropic sampling (MCES) applied to an Ising-like model for 2D and 3D system in order to show the interaction influence of the edge molecules of the system with their local environment. We show that, as for the 1D and the 2D spin crossover (SCO) systems, the origin of multi steps transition in 3D SCO is the effect of the edge interaction molecules with its local environment together with short and long range interactions. Another important result worth noting is the co-existence of step transitions with hysteresis and without hysteresis. By increasing the value of the edge interaction, L, the transition is shifted to the lower temperatures: it means that the role of edge interaction is equivalent to an applied negative pressure because the edge interaction favours the HS state while the applied pressure favours the LS state. We also analyse, in this contribution, the role of the short- and long-range interaction, J respectively G, with respect to the environment interaction, L.

[发布机构] LISV, UVSQ, Université Paris Saclay, Vélizy, France^1;Faculty of Electrical Engineering and Computer Science, MANSiD, USV, Suceava; 720229, Romania^2;GEMaC, UVSQ, Université Paris Saclay, Versailles Cedex; 78035, France^3;LATMOS, UVSQ, Université Paris Saclay, Guyancourt; F-78280, France^4

[效力级别] 数学

[关键词] Entropic sampling;Interaction influences;Ising-like models;Local environments;Long range interactions;Lower temperatures;Negative pressures;Step transitions