Diffusion Mechanisms in Lithium Disilicate Melt by Molecular Dynamics Simulation
| Autor: | José Pedro Rino, Luis G.V. Gonçalves |
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| Jazyk: | angličtina |
| Rok vydání: | 2011 |
| Předmět: |
Work (thermodynamics)
Condensed Matter - Materials Science Silicon Chemistry Relaxation (NMR) Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Thermodynamics chemistry.chemical_element Edge (geometry) Condensed Matter Physics Electronic Optical and Magnetic Materials Molecular dynamics Viscosity Computational chemistry Materials Chemistry Ceramics and Composites Lithium disilicate Diffusion (business) |
| Popis: | In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a realistic interaction potential is applied. Our simulation results of diffusion coefficients show an excellent agreement with experiments. We also demonstrate that our system obeys the famous Stokes-Einstein relation at least down to 1400 K, while a decoupling between relaxation and viscosity takes place at a higher temperature. Additionally, an analysis on the dynamical behavior of slow-diffusing atoms reveals explicitly the presence of dynamical heterogeneities. 5 pages, 5 figures |
| Databáze: | OpenAIRE |
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