Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures

Computational Materials Science

Volumn 53, Issue 1, 2012, Pages 278-285

  Qiu, Bo ^a   Bao, Hua ^a   Zhang, Gengqiang ^a   Wu, Yue ^a   Ruan, Xiulin ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

Molecular dynamics; Nanostructure; Thermal conductivity; Thermoelectrics

Indexed keywords

ACOUSTIC PHONONS; ELEVATED TEMPERATURE; FEATURE SIZES; LATTICE THERMAL CONDUCTIVITY; LOW THERMAL CONDUCTIVITY; MEAN FREE PATH; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SCALE; PBTE; PHONON MEAN FREE PATH; PHONON RELAXATION; SPECTRAL ENERGY DENSITY; SURFACE CONDITIONS; TEMPERATURE RANGE; THERMOELECTRICS; VACANCY CONCENTRATION; VARIOUS CONFIGURATION;

CRYSTAL LATTICES; DYNAMICS; MOLECULAR DYNAMICS; NANOSTRUCTURES; NANOWIRES; PHONONS; THERMOELECTRICITY; VACANCIES;

THERMAL CONDUCTIVITY;

EID: 80054757638     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.08.016     Document Type: Article

References (59)

1. C. Wood Rep. Prog. Phys. 51 1988 459
2. K. Hsu, S. Loo, F. Guo, W. Chen, J. Dyck, C. Uher, T. Hogan, E. Polychroniadis, and M. Kanatzidis Science 303 2004 818
3. T.C. Harman, P.J. Taylor, M.P. Walsh, and B.E. LaForge Science 297 2002 2229
4. J. Androulakis, C. Lin, H. Kong, C. Uher, C. Wu, T. Hogan, B.A. Cook, T. Caillat, K.M. Paraskevopoulos, and M.G. Kanatzidis J. Am. Chem. Soc 129 2007 9780
5. J.P. Heremans, V. Jovovic, E.S. Toberer, A. Saramat, K. Kurosaki, A. Charoenphakdee, S. Yamanaka, and G.J. Snyder Science 321 2008 554
6. J.W. Roh, S.Y. Jang, J. Kang, S. Lee, J.-S. Noh, W. Kim, J. Park, and W. Lee Appl. Phys. Lett. 96 2010 103101
7. M. Fardy, I.H. A, J. Goldberger, M.M. Zhang, and P. Yang Adv. Mater. 19 2007 3047
8. T. Chonan, and S. Katayama J. Phys. Soc. Jpn. 75 2006 064601
9. B.-L. Huang, and M. Kaviany Phys. Rev. B 77 2008 125209
10. B. Qiu, and X. Ruan Phys. Rev. B 80 2009 165203
11. S. Ahmad, and S.D. Mahanti Phys. Rev. B 81 2010 165203
12. Y. Wang, X. Chen, T. Cui, Y. Niu, Y. Wang, M. Wang, Y. Ma, and G. Zou Phys. Rev. B 76 2007 155127
13. Y. Zhang, X. Ke, C. Chen, J. Yang, and P.R.C. Kent Phys. Rev. B 80 2009 024304
14. B. Qiu, H. Bao, X. Ruan, ASME 2008 3rd Energy Nanotechnology International Conference, 2008, p. 45.
15. J. He, S.N. Girard, M.G. Kanatzidis, and V.P. Dravid Adv. Funct. Mater. 20 2010 764
16. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Clarendon Oxford
17. R. Kubo, M. Toda, and N. Hashitsume Statistical Physics II Nonequilibrium Statistical Mechanics 1991 Springer-Verlag Berlin
18. D.A. McQuarrie Statistical Mechanics 2000 University Science Books Sausalito
19. D. Wolf, P. Keblinski, S.R. Phillpot, and J. Eggebrecht J. Chem. Phys. 110 1999 8254
20. W.G. Hoover Phys. Rev. A 31 1985 1695
21. A.J.H. McGaughey, and M. Kaviany Int. J. Heat Mass Transfer 47 2004 1799
22. V.I. Fedorov, and V.I. Machuev Sov. Phys. Solid State USSR 11 1969 1116
23. Y. Dong, M.A. McGuire, A.-S. Malik, and F.J. DiSalvo J. Solid State Chem. 182 2009 2602
24. Y. Gelbstein, Z. Dashevsky, and M.P. Dariel Physica B 363 2005 196
25. W.D.J. Che, T. Cagin, W.A.G. III, J. Chem. Phys. 113 (2000) 6888.
26. G.V. Paolini, P.J.D. Lindan, and J.H. Harding J. Chem. Phys. 106 1997 9
27. K. Kishimoto, M. Tsukamoto, and T. Koyanagi J. Appl. Phys. 92 2002 5331
28. J.D. Gale J. Chem. Soc. Faraday Trans. 93 1997 629
29. A.J.C. Ladd, B. Moran, and W.G. Hoover Phys. Rev. B 34 1986 5058
30. A. Henry, and G. Chen J. Comput. Theor. Nanosci. 5 2008 1
31. A.J.H. McGaughey, and M. Kaviany Phys. Rev. B 69 2004 094303
32. J.V. Goicochea, M. Madrid, and C. Amon J. Heat Trans. 132 2010 012401
33. D. Donadio, and G. Galli Phys. Rev. Lett. 102 2009 195901
34. J.A. Thomas, J.E. Turney, R.M. Iutzi, C.H. Amon, and A.J.H. McGaughey Phys. Rev. B 81 2010 081411
35. J.E. Turney, E.S. Landry, A.J.H. McGaughey, and C.H. Amon Phys. Rev. B 79 2009 064301
36. N. de. Koker Phys. Rev. Lett. 103 2009 125902
37. J. Shiomi, and S. Maruyama Phys. Rev. B 73 2006 205420
38. J.E. Turney, J.A. Thomas, A.J.H. McGaughey, Predicting phonon properties from molecular dynamics simulations using the spectral energy density, in: Proceedings of ASME/JSME 2011 8th Thermal Engineering Joint Conference (AJTEC2011).
39. P.G. Klemens Thermal conductivity and lattice vibrational modes F. Seitz, D. Thurnbull, Solid State Physics 1958 Academic Press New York
40. O. Delaire, J. Ma, K. Marty, A.F. May, M.A. McGuire, M.-H. Du, D.J. Singh, A. Podlesnyak, G. Ehlers, M.D. Lumsden, B.C. Sales, In-plane phonon transport in thin films, arXiv:1103.2564v2.
41. J.A. Pascual-Gutierrez, J.Y. Murthy, and R. Viskanta J. Appl. Phys. 106 2009 063532
42. M.G. Holland Phys. Rev. 132 1963 2461
43. C. Jeong, S. Datta, and M. Lundstrom J. Appl. Phys. 109 2011 073718
44. M. Kashiwagi, S. Hirata, K. Harada, Y. Zheng, K. Miyazaki, M. Yahiro, and C. Adachi Appl. Phys. Lett. 98 2011 023114
45. Y.K. Koh, C.J. Vineis, S.D. Calawa, M.P. Walsh, and D.G. Cahill Appl. Phys. Lett. 94 2009 153101
46. A.I. Hochbaum, R. Chen, R.D. Delgado, W. Liang, E.C. Garnett, M. Najarian, A. Majumdar, and P. Yang Nature 451 2008 163
47. B. Qiu, L. Sun, and X. Ruan Phys. Rev. B 83 2011 035312
48. A. Mavrokefalos, A.L. Moore, M.T. Pettes, L. Shi, W. Wang, and X. Li J. Appl. Phys. 105 2009 104318
49. A.L. Moore, S.K. Saha, R.S. Prasher, and L. Shi Appl. Phys. Lett. 93 2008 083112
50. S. Sinha, B. Budhaev, A. Majumdar, Thermal transport in rough silicon nanowires for thermoelectric applications, Mater. Res. Soc. Symp. Proc. 1166.
51. P. Martin, Z. Aksamija, E. Pop, and U. Ravaioli Nano Lett. 10 2010 1120
52. P. Martin, Z. Aksamija, E. Pop, and U. Ravaioli Phys. Rev. Lett. 102 2009 125503
53. J. Carrete, R. Longo, L. Varela, J. Rino, and L. Gallego Phys. Rev. B 80 2009 155408
54. P. Chantrenne, and J.L. Barrat J. Heat Transfer 126 2004 577
55. A. Khitun, A. Balandin, and K.L. Wang Superlatt. Microst. 26 1999 181
56. S.G. Volz, and G. Chen Appl. Phys. Lett. 75 1999 2056
57. S. Volz, D. Lemonnier, and J.B. Saulnier Nanoscale Microscale Thermophys. Eng. 5 2001 191
58. J.E. Turney, A.J.H. McGaughey, and C.H. Amon J. Appl. Phys. 107 2010 024317
59. S.Y. Jang, H.S. Kim, J. Park, M. Jung, J. Kim, S.H. Lee, J.W. Roh, and W. Lee Nanotechnology 20 2009 415204