A novel approach to generate glass-ceramics samples for molecular dynamics simulations
| Autor: | Jason Thomas Harris, Binghui Deng |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
General Computer Science
Computer science General Physics and Astronomy Fracture mechanics Sample (statistics) 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Computational Mathematics Molecular dynamics Range (mathematics) Mechanics of Materials visual_art visual_art.visual_art_medium General Materials Science Statistical physics Ceramic 0210 nano-technology |
| Zdroj: | Computational Materials Science. 186:110008 |
| ISSN: | 0927-0256 |
| Popis: | Molecular dynamics simulations of glass-ceramics are especially challenging partially due to the difficulties in generating samples with realistic microstructures. In this work, we developed an advanced approach named ‘cut-combine’ to address the challenge. The approach can access rich microstructures with a high level of complexity and wide range of crystallinity. Technical implementations, advantages, and limitations of this approach are clearly detailed. Representative model samples, for an already reported SiO2-Al2O3-CaO glass-ceramics study, were successfully generated by the approach with microstructures close to actual sample observations. In addition, crack propagation simulations using these samples reveal interesting atomic pictures regarding the interactions between a running crack and nanocrystals, suggesting even more exciting results from future simulation studies on glass-ceramics by taking advantage of this approach. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect