摘要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.
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.
[1] Gang C 2000 Int J. Therm. Sci. 39 471
[2] Khalatnikov I M 1952 Zh. Eksp. Teor. Fiz. 22 687
[3] Swartz E T and Pohl R O 1989 Rev. Mod. Phys. 61 605
[4] Hopkins P and Norris P 2006 Appl. Phys. Lett. 89 131909
[5] Theodorian B T, Liu W, Liu J L, Zeng T F, Song D W, Moore C D, Gang C, Wang K L and Goorsky M S 2000 Superlatt. Microstruct. 28 199
[6] Zi J, Ludwig W, Zhang K and Xie X 1995 Phys. Rev. B 51 7886
[7] Segall M D, Lindan P L D, Probert M J et al 2002 J. Phys.: Condens. Matter 14 2717
[8] Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[9] Phelan P E 1998 J. Heat Transfer 120 37
[10] Prasher R S, Phelan P E 2001 J. Heat Transfer 123 105
[11] Mulliken R S 1955 J. Chem. Phys. 23 1833
2011, Vol. 28 
