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Effect of Interface Structure on Thermal Boundary Conductance by using First-principles Density Functional Perturbation Theory |
| GAO Xue, ZHANG Yue**, SHANG Jia-Xiang
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School of Materials Science and Engineering, Beihang University, Beijing 100083
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| Cite this article: |
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GAO Xue, ZHANG Yue, SHANG Jia-Xiang 2011 Chin. Phys. Lett. 28 110502 |
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Abstract We choose a Si/Ge interface as a research object to investigate the influence of interface disorder on thermal boundary conductance. In the calculations, the diffuse mismatch model is used to study thermal boundary conductance between two non-metallic materials, while the phonon dispersion relationship is calculated by the first-principles density functional perturbation theory. The results show that interface disorder limits thermal transport. The increase of atomic spacing at the interface results in weakly coupled interfaces and a decrease in the thermal boundary conductance. This approach shows a simplistic method to investigate the relationship between microstructure and thermal conductivity.
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05.70.Np
68.35.Ja
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Received: 21 July 2011
Published: 30 October 2011
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| PACS: |
05.70.Np
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(Interface and surface thermodynamics)
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68.35.Ja
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(Surface and interface dynamics and vibrations)
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