Size- and temperature-dependent specific heat capacity and diffusion constants of ultra-small BaTaO2N nanoparticles
| Autor: | Tiju Thomas, A. Kousika, Bruno D'Aguanno |
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| Rok vydání: | 2019 |
| Předmět: |
Surface diffusion
Valence (chemistry) Materials science Materials Science (miscellaneous) Nanoparticle Nanochemistry 02 engineering and technology Cell Biology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Fick's laws of diffusion Heat capacity Atomic and Molecular Physics and Optics 0104 chemical sciences Molecular dynamics Chemical physics Particle size Electrical and Electronic Engineering Physical and Theoretical Chemistry 0210 nano-technology Biotechnology |
| Zdroj: | Applied Nanoscience. 10:767-773 |
| ISSN: | 2190-5517 2190-5509 |
| Popis: | Size dependence of physicochemical properties is relevant for the design and practical deployment of nanoparticles. Knowing these trends beforehand can aid in designing synthesis, heat treatment, and device fabrication approaches in a rather targeted and size-directed manner. Here, BaTaO2N nanoparticles, relevant for ongoing research on photocatalysis and dielectrics, are chosen. Spheres of size 2–6 nm have been taken for analysis to study the size effect in the ultra-small regime using molecular dynamics. We show that CP (specific heat at constant pressure) increases with temperature, but with additional features that become pronounced with size reduction. This is due to the role of surface contribution and formation of vacancies. Diffusion constant (D) vs. particle size curves indicate that D decreases with increasing size. This variation is found to be less for tantalum at lower temperatures ( |
| Databáze: | OpenAIRE |
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