Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming
نویسندگان
چکیده
Abstract In the present work, numerical simulations based on a new algorithm specific for 2D configurational topology of spin crossover nanoparticles embedded in matrix are presented and discussed framework Ising-like model taking into account short- (J) long-range (G) interactions as surface effects (L). The is applied to calculate density states each macro-state, which then used exactly thermal behavior spin-crossover under an pressure. We find that pressure plays role conjugate parameter temperature. Thus, increasing somehow equivalent reducing
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2021
ISSN: ['1879-0801', '0927-0256']
DOI: https://doi.org/10.1016/j.commatsci.2020.110061