Journal
JOURNAL OF NON-CRYSTALLINE SOLIDS
Volume 402, Issue -, Pages 91-95Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnoncrysol.2014.05.018
Keywords
Molecular dynamics; Diffusion; Activated jumps; Relaxation; Dynamical heterogeneities
Funding
- Coordenacao de Aperfeicoamento de Pessoal de Nivel superior (CAPES)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) [142858/2008-0]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP)
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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. Using the diffusion coefficient of silicon, we are able to demonstrate that this glass-forming liquid obeys the well-known Stokes-Einstein relation at least down to 1600 K. The relaxation obtained via the self-part of the intermediate scattering function decouples from viscosity measurements at temperatures below 2000 K. Additionally, an analysis on the dynamical behavior of slow-diffusing atoms reveals explicitly the presence of dynamical heterogeneities. (C) 2014 Elsevier B.V. All rights reserved.
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