Molecular dynamics simulation of the Soret effect in a CaSiO3 glass melt
| Autor: | Masahiro Shimizu, Masaaki Sakakura, Yasuhiko Shimotsuma, Masayuki Nishi, Kazuyuki Hirao, Kiyotaka Miura, Kohji Nagashima, Hiroki Itasaka, Hiroshi Kato, Heidy Visbal, Daisuke Hanakawa |
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| Rok vydání: | 2017 |
| Předmět: |
Materials science
Thermodynamics 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Laser Mole fraction 01 natural sciences Thermophoresis law.invention Temperature gradient Molecular dynamics HOT Region law 0103 physical sciences Materials Chemistry Ceramics and Composites 010306 general physics 0210 nano-technology |
| Zdroj: | Journal of the Ceramic Society of Japan. 125:180-184 |
| ISSN: | 1348-6535 1882-0743 |
| Popis: | The mole fraction distributions of CaO and SiO2 under a temperature gradient in a CaSiO3 melt were calculated by molecular dynamics. The temperatures at the cold and hot ends of the gradient were 1800 and 2200 K, respectively, in the simulation. We used two sets of potential parameters proposed by Matsui et al. and Seo et al. The simulation results obtained with the two potentials indicate that the mole fraction of CaO in the cold region was higher than that in the hot region, and the mole fraction of SiO2 in the hot region was higher than that in the cold region. This is qualitatively consistent with previous experimental results obtained by laser local heating inside a CaSiO3 glass. |
| Databáze: | OpenAIRE |
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