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Thermal resistance at an interface between a crystal and its melt
Zhi Liang1, William J Evans2, Pawel Keblinski1
1Rensselaer Nanotechnology Center, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
The Journal of Chemical Physics
|July 10, 2014
Summary
Kapitza resistance at crystal-melt interfaces is negligible for Ar, H2O, and octane, due to good vibrational matching and bonding. This validates the continuous temperature assumption during rapid crystal phase transitions.
Area of Science:
- Materials Science
- Thermodynamics
- Computational Physics
Background:
- Interfacial thermal resistance, or Kapitza resistance, is crucial for understanding heat transfer across material interfaces.
- Previous studies often assume a continuous temperature profile at crystal-melt interfaces, but its validity under rapid phase transitions requires further investigation.
Purpose of the Study:
- To quantify the Kapitza resistance at crystal-melt interfaces for Argon (Ar), water (H2O), and octane (C8H18).
- To investigate the impact of Kapitza resistance on overall thermal transport.
- To assess the validity of the continuous temperature profile assumption during rapid crystal melting or growth.
Main Methods:
- Non-equilibrium molecular dynamics (NEMD) simulations were employed.
- Simulations were performed for crystal-melt interfaces of Ar, H2O, and C8H18.
- Interfacial thermal resistance was calculated by analyzing temperature gradients.
Main Results:
- Kapitza resistance at the crystal-melt interfaces for all simulated materials was found to be very small.
- The negligible Kapitza resistance indicates minimal impact on thermal transport across the interface.
- A strong correlation was observed between good vibrational property matching and strong interfacial bonding, leading to low Kapitza resistance.
Conclusions:
- The Kapitza resistance at crystal-melt interfaces is negligible and does not significantly impede thermal transport.
- The assumption of a continuous temperature profile at crystal-melt interfaces is valid, even during rapid phase transitions.
- Vibrational property matching and interfacial bonding are key factors determining Kapitza resistance.
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