Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Howell, P C ^a  

^a SIEMENS AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOCORRELATION FUNCTIONS; CRYSTALLINE SILICONS; DECAY PROCESS; DIRECT METHOD; GREEN-KUBO; HEAT CURRENTS; INTERATOMIC POTENTIAL; MOLECULAR DYNAMICS METHODS; PICOSECONDS; SIMULATION DATA; STILLINGER-WEBER POTENTIALS; TEMPERATURE DEPENDENCE; TERSOFF POTENTIAL; TEST CASE;

MOLECULAR DYNAMICS; REGRESSION ANALYSIS; SILICON;

THERMAL CONDUCTIVITY;

EID: 84871215124     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767516     Document Type: Article

References (84)

1. A. J. H. McGaughey and M. Kaviany, Adv. Heat Transfer 39, 169 (2006). 10.1016/S0065-2717(06)39002-8
2. S. Stackhouse and L. Stixrude, Rev. Mineral. Geochem. 71, 253 (2010). 10.2138/rmg.2010.71.12
3. J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, Phys. Rev. B 79, 064301 (2009). 10.1103/PhysRevB.79.064301
4. D. A. McQuarrie, Statistical Mechanics (University Science Books, 2000).
5. F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997). 10.1063/1.473271
6. P. K. Schelling, S. R. Phillpot, and P. Keblinski, Phys. Rev. B 65, 144306 (2002). 10.1103/PhysRevB.65.144306
7. G. P. Srivastava, The Physics of Phonons (Taylor Francis, 1990).
8. D. J. Evans, Phys. Lett. 91, 457 (1982). 10.1016/0375-9601(82)90748-4
9. T. M. Gibbons and S. K. Estreicher, Phys. Rev. Lett. 102, 255502 (2009). 10.1103/PhysRevLett.102.255502
10. D. P. Sellan, E. S. Landry, J. E. Turney, A. J. H. McGaughey, and C. H. Amon, Phys. Rev. B 81, 214305 (2010). 10.1103/PhysRevB.81.214305
11. A. A. Maradudin and A. E. Fein, Phys. Rev. 128, 2589 (1962). 10.1103/PhysRev.128.2589
12. D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. A. Stewart, Appl. Phys. Lett. 91, 231922 (2007). 10.1063/1.2822891
13. A. Ward, D. A. Broido, D. A. Stewart, and G. Deinzer, Phys. Rev. B 80, 125203 (2009). 10.1103/PhysRevB.80.125203
14. N. de Koker, Phys. Rev. Lett. 103, 125902 (2009). 10.1103/PhysRevLett. 103.125902
15. S. Stackhouse, L. Stixrude, and B. B. Karki, Phys. Rev. Lett. 104, 208501 (2010). 10.1103/PhysRevLett.104.208501
16. C. Carbogno, R. Ramprasad, and M. Scheffler, " Thermal conductivity at high temperatures from first principles.," presented at the CECAM Workshop on Vibrational Coupling, Lausanne, Switzerland, 6-9 Nov. 2012, http://www.cecam.org/workshop-4-787.html.
17. N. Ohtori, M. Salanne, and P. A. Madden, J. Chem. Phys. 130, 104507 (2009). 10.1063/1.3086856
18. M. Salanne, D. Marrocchelli, C. Merlet, N. Ohtori, and P. A. Madden, J. Phys.: Condens. Matter 23, 102101 (2011). 10.1088/0953-8984/23/10/102101
19. B. L. Huang and M. Kaviany, Phys. Rev. B 77, 125209 (2008). 10.1103/PhysRevB.77.125209
20. K. Esfarjani, G. Chen, and H. T. Stokes, Phys. Rev. B 84, 085204 (2011). 10.1103/PhysRevB.84.085204
21. P. K. Schelling, Comput. Mater. Sci. 48, 336 (2010). 10.1016/j.commatsci. 2010.01.017
22. E. S. Landry and A. J. H. McGaughey, Phys. Rev. B 79, 075316 (2009). 10.1103/PhysRevB.79.075316
23. J. R. Lukes and H. Zhong, J. Heat Transfer 129, 705 (2007). 10.1115/1.2717242
24. F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985). 10.1103/PhysRevB.31.5262
25. J. Tersoff, Phys. Rev. B 39, 5566 (1989). 10.1103/PhysRevB.39.5566
26. J. Tersoff, Phys. Rev. B 41, 3248 (1990). 10.1103/PhysRevB.41.3248.2
27. X. L. Feng, Nanoscale Microscale Thermophys. Eng. 7, 153 (2003). 10.1080/10893950390203332
28. P. Heino, Microsyst. Technol. 15, 75 (2009). 10.1007/s00542-008-0641-0
29. E. S. Landry and A. J. H. McGaughey, J. Appl. Phys. 107, 013521 (2010). 10.1063/1.3275506
30. V. Samvedi and V. Tomar, J. Phys. D 43, 135401 (2010). 10.1088/0022-3727/43/13/135401
31. I. Ponomareva, D. Srivastava, and M. Menon, Nano Lett. 7, 1155 (2007). 10.1021/nl062823d
32. N. Yang, G. Zhang, and B. Li, Nano Lett. 8, 276 (2008). 10.1021/nl0725998
33. X. Yang, A. C. To, and R. Tian, Nanotechnology 21, 155704 (2010). 10.1088/0957-4484/21/15/155704
34. A. Skye and P. K. Schelling, J. Appl. Phys. 103, 113524 (2008). 10.1063/1.2936868
35. P. K. Schelling, S. R. Phillpot, and P. Keblinski, J. Appl. Phys. 95, 6082 (2004). 10.1063/1.1702100
36. S. K. Saha and L. Shi, J. Appl. Phys. 101, 074304 (2007). 10.1063/1.2715488
37. A. S. Henry and G. Chen, J. Comput. Theor. Nanosci. 5, 141 (2008). 10.1166/jctn.2008.001
38. P. C. Howell, J. Comput. Theor. Nanosci. 8, 2129 (2011). 10.1166/jctn.2011.1935
39. P. C. Howell, J. Comput. Theor. Nanosci. 8, 2144 (2011). 10.1166/jctn.2011.1936
40. D. A. Broido, A. Ward, and N. Mingo, Phys. Rev. B 72, 14308 (2005). 10.1103/PhysRevB.72.014308
41. J. A. Thomas, J. E. Turney, R. M. Iutzi, C. H. Amon, and A. J. H. McGaughey, Phys. Rev. B 81, 81411 (2010). 10.1103/PhysRevB.81.081411
42. J. Chen, G. Zhang, and B. Li, Phys. Lett. A 374, 2392 (2010). 10.1016/j.physleta.2010.03.067
43. K. K. Mandadapu, R. E. Jones, and P. Papadopoulos, J. Chem. Phys. 130, 204106 (2009). 10.1063/1.3141982
44. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
45. See http://lammps.sandia.gov for webpage and source code.
46. S. J. Cook and P. Clancy, Phys. Rev. B 47, 7686 (1993). 10.1103/PhysRevB.47.7686
47. E. S. Landry and A. J. H. McGaughey, Phys. Rev. B 80, 165304 (2009). 10.1103/PhysRevB.80.165304
48. J. V. Goicochea, M. Madrid, and C. Amon, J. Heat Transfer 132, 012401 (2010). 10.1115/1.3211853
49. L. J. Porter, J. F. Justo, and S. Yip, J. Appl. Phys. 82, 5378 (1997). 10.1063/1.366305
50. O. Madelung, Semiconductors: Data Handbook (Birkhäuser, 2004).
51. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Brooks-Cole, 1976).
52. A. J. H. McGaughey and M. Kaviany, Phys. Rev. B 69, 94303 (2004). 10.1103/PhysRevB.69.094303
53. S. G. Volz and G. Chen, Phys. Rev. B 61, 2651 (2000). 10.1103/PhysRevB.61.2651
54. S. Viscardy, J. Servantie, and P. Gaspard, J. Chem. Phys. 126, 184512 (2007). 10.1063/1.2724820
55. S. Viscardy, J. Servantie, and P. Gaspard, J. Chem. Phys. 126, 184513 (2007). 10.1063/1.2724821
56. A. Guajardo-Cuéllar, D. B. Go, and M. Sen, J. Chem. Phys. 132, 104111 (2010). 10.1063/1.3358338
57. E. S. Landry, Ph.D. dissertation, Carnegie Mellon University, 2009.
58. C. J. Gomes, M. Madrid, J. V. Goicochea, and C. H. Amon, J. Heat Transfer 128, 1114 (2006). 10.1115/1.2352781
59. H. Wang and W. Chu, J. Alloys Compd. 485, 488 (2009). 10.1016/j.jallcom.2009.05.146
60. A. J. H. McGaughey and M. Kaviany, Int. J. Heat Mass Transfer 47, 1799 (2004). 10.1016/j.ijheatmasstransfer.2003.11.009
61. A. J. H. McGaughey and M. Kaviany, Int. J. Heat Mass Transfer 47, 1783 (2004). 10.1016/j.ijheatmasstransfer.2003.11.002
62. J. Che, T. Çaǧn, W. Deng, and W. A. Goddard III, J. Chem. Phys. 113, 6888 (2000). 10.1063/1.1310223
63. H. Kaburaki, J. Li, and S. Yip, Mater. Res. Soc. Symp. Proc. 538, 503 (1998). 10.1557/PROC-538-503
64. K. V. Tretiakov and S. Scandolo, J. Chem. Phys. 120, 3765 (2004). 10.1063/1.1642611
65. R. E. Jones and K. K. Mandadapu, J. Chem. Phys. 136, 154102 (2012). 10.1063/1.3700344
66. X. W. Zhou, S. Aubry, R. E. Jones, A. Greenstein, and P. K. Schelling, Phys. Rev. B 79, 115201 (2009). 10.1103/PhysRevB.79.115201
67. M. D. Kluge, J. R. Ray, and A. Rahman, J. Chem. Phys. 85, 4028 (1986). 10.1063/1.450871
68. T. Watanabe, S. G. Srivilliputhur, P. K. Schelling, J. S. Tulenko, S. B. Sinnott, and S. R. Phillpot, J. Am. Ceram. Soc. 92, 850 (2009). 10.1111/j.1551-2916.2009.02966.x
69. X. W. Zhou and R. E. Jones, Modell. Simul. Mater. Sci. Eng. 19, 025004 (2011). 10.1088/0965-0393/19/2/025004
70. C. Abs da Cruz, K. Termentzidis, P. Chantrenne, and X. Kleber, J. Appl. Phys. 110, 034309 (2011). 10.1063/1.3615826
71. J. E. Turney, A. J. H. McGaughey, and C. H. Amon, Phys. Rev. B 79, 224305 (2009). 10.1103/PhysRevB.79.224305
72. J. Li, L. Porter, and S. Yip, J. Nucl. Mater. 255, 139 (1998). 10.1016/S0022-3115(98)00034-8
73. R. K. Kremer, K. Graf, M. Cardona, G. G. Devyatykh, A. V. Gusev, A. M. Gibin, A. V. Inyushkin, A. N. Taldenkov, and H.-J. Pohl, Solid State Commun. 131, 499 (2004). 10.1016/j.ssc.2004.06.022
74. S. Biernacki and M. Scheffler, Phys. Rev. Lett. 63, 290 (1989). 10.1103/PhysRevLett.63.290
75. J. Tersoff, Phys. Rev. B 37, 6991 (1988). 10.1103/PhysRevB.37.6991
76. J. Tersoff, Phys. Rev. B 38, 9902 (1988). 10.1103/PhysRevB.38.9902
77. E. R. Cowley, Phys. Rev. Lett. 60, 2379 (1988). 10.1103/PhysRevLett.60. 2379
78. H. Balamane, T. Halicioglu, and W. A. Tiller, Phys. Rev. B 46, 2250 (1992). 10.1103/PhysRevB.46.2250
79. Z. Jian, Z. Kaiming, and X. Xide, Phys. Rev. B 41, 12915 (1990). 10.1103/PhysRevB.41.12915
80. Y. Lee and G. S. Hwang, Phys. Rev. B 85, 125204 (2012). 10.1103/PhysRevB.85.125204
81. D. Powell, Ph.D. dissertation, University of Sheffield, 2006.
82. P. Erhart and K. Albe, Phys. Rev. B 71, 035211 (2005). 10.1103/PhysRevB.71.035211
83. U. Monteverde, M. A. Migliorato, and D. Powell, J. Phys.: Conf. Ser. 367, 012015 (2012). 10.1088/1742-6596/367/1/012015
84. E. S. Landry, M. I. Hussein, and A. J. H. McGaughey, Phys. Rev. B 77, 184302 (2008). 10.1103/PhysRevB.77.184302