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Decoupling of diffusion from structural relaxation and spatial heterogeneity in a supercooled simple liquid
Mikhail Dzugutov1, Sergei I Simdyankin, Fredrik H M Zetterling
1Department of Numerical Analysis, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Physical Review Letters
|November 22, 2002
Summary
Supercooling a glass-forming liquid creates icosahedral domains that grow and connect, leading to slower structural relaxation. This low-dimensional clustering may explain liquid fragility.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- Understanding the behavior of glass-forming liquids is crucial for materials science.
- Supercooling and the energy landscape play key roles in liquid dynamics.
Purpose of the Study:
- To investigate the structural and dynamic changes in a simple monatomic glass-forming liquid during supercooling.
- To explore the relationship between energy landscape transitions and domain formation.
Main Methods:
- Molecular dynamics simulation of a monatomic glass-forming liquid.
- Analysis of energy landscape transitions and domain structures.
Main Results:
- Icosahedrally structured domains with slow diffusion form upon supercooling.
- These domains grow in a low-dimensional manner and percolate at the mode-coupling theory critical temperature (Tc).
- A sharp slowing of structural relaxation relative to diffusion is observed.
Conclusions:
- The observed dynamics cannot be explained by spatial variations in atomic mobility alone.
- Low-dimensional clustering of icosahedral domains is proposed as a potential mechanism for liquid fragility.