Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide

Journal of Applied Physics

Volumn 101, Issue 10, 2007, Pages

  Vashishta, Priya ^a   Kalia, Rajiv K ^a   Nakano, Aiichiro ^a   Rino, Joś Pedro ^a,b  

^a University of Southern California ^*  (United States)

^b FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT INTERACTIONS; ROCK SALT (RS); STILLINGER WEBER FORM; VIBRATIONAL DENSITY OF STATES;

AMORPHOUS SILICON; CHARGE TRANSFER; COULOMB INTERACTIONS; CRYSTALLINE MATERIALS; DENSITY (SPECIFIC GRAVITY); ELASTIC CONSTANTS; MOLECULAR DYNAMICS;

SILICON CARBIDE;

EID: 34249904926     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2724570     Document Type: Article

References (97)

1. M. E. Levinshtein, S. L. Rumyantsev, and M. Shur, Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, SiC, SiGe (Wiley, New York, 2001).
2. D. Emin, T. L. Aselage, and C. Wood and Materials Research Society, Novel Refractory Semiconductors: Symposium held April 21-23, 1987, Anaheim, California, USA (Materials Research Society, Pittsburgh, 1987).
3. R. C. Marshall, J. W. Faust, and C. E. Ryan, Air Force Cambridge Research Laboratories (U.S.), and University of South Carolina, Silicon Carbide-1973; Proceedings, 1st ed. (University of South Carolina Press, Columbia, 1974).
4. J. R. O'Connor, J. Smiltens, and Air Force Cambridge Research Laboratories (U.S.) Electronics Research Directorate, Silicon Carbide, a High Temperature Semiconductor; Proceedings (Pergamon, Oxford, 1960).
5. A. Pechenik, R. K. Kalia, and P. Vashishta, Computer-aided Design of High-Temperature Materials (Oxford University Press, New York, 1999).
6. M. F. Thorpe and M. I. Mitkova and North Atlantic Treaty Organization, Scientific Affairs Division, Amorphous Insulators and Semiconductors (Kluwer Academic, Dordrecht, 1997).
7. G. R. Fisher and P. Barnes, Philos. Mag. B 61, 217 (1990).
8. R. W. G. Wyckoff, Crystal Structures, 2nd ed. (Interscience, New York, 1963).
9. M. W. Chase, J. Phys. Chem. Ref. Data 14, 633 (1985).
10. R. M. Wentzcovitch, C. da Silva, J. R. Chelikowsky, and N. Binggeli, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.2149 80, 2149 (1998).
11. S. Sampath, C. J. Benmore, K. M. Lantzky, J. Neuefeind, K. Leinenweber, D. L. Price, and J. L. Yarger, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 90.115502 90, 115502 (2003).
12. D. L. Price, M. L. Saboungi, S. Susman, K. J. Volin, and A. C. Wright, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/3/49/001 3, 9835 (1991).
13. P. Armand, M. Beno, A. J. G. Ellison, G. S. Knapp, D. L. Price, and M. L. Saboungi, Europhys. Lett. 29, 549 (1995). 0295-5075
14. K. Suzuya, D. L. Price, C. K. Loong, and S. W. Martin, J. Non-Cryst. Solids 232-234, 650 (1998). 0022-3093
15. D. D. Klug, C. A. Tulk, E. C. Svensson, and C. K. Loong, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.83.2584 83, 2584 (1999).
16. A. I. Kolesnikov, J. C. Li, N. C. Ahmad, C. K. Loong, J. Nipko, D. Yocum, and S. F. Parker, Physica B (Amsterdam) 263, 650 (1999). 0921-4526
17. A. I. Kolesnikov, J. C. Li, S. F. Parker, R. S. Eccleston, and C. K. Loong, Phys. Rev. B 59, 3569 (1999).
18. C. K. Loong, K. Suzuya, D. L. Price, B. C. Sales, and L. A. Boatner, Physica B (Amsterdam) 241, 890 (1997). 0921-4526
19. D. L. Price and A. J. G. Ellison, J. Non-Cryst. Solids 0022-3093 10.1016/0022-3093(94)90543-6 177, 293 (1994).
20. M. Yoshida, A. Onodera, M. Ueno, K. Takemura, and O. Shimomura, Phys. Rev. B 0163-1829 10.1103/PhysRevB.48.10587 48, 10587 (1993).
21. T. Sekine and T. Kobayashi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55. 8034 55, 8034 (1997).
22. K. Strossner, M. Cardona, and W. J. Choyke, Solid State Commun. 0038-1098 10.1016/0038-1098(87)91176-8 63, 113 (1987).
23. K. J. Chang and M. L. Cohen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.35. 8196 35, 8196 (1987).
24. N. E. Christensen, S. Satpathy, and Z. Pawlowska, Phys. Rev. B 0163-1829 10.1103/PhysRevB.36.1032 36, 1032 (1987).
25. K. Karch, P. Pavone, W. Windl, O. Schutt, and D. Strauch, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17054 50, 17054 (1994).
26. K. Karch, A. Zywietz, F. Bechstedt, P. Pavone, and D. Strauch, Silicon Carbide and Related Materials 1995 (IOP, Bristol, 1996), Vol. 142, pp. 337-340.
27. K. Karch, F. Bechstedt, P. Pavone, and D. Strauch, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/8/17/007 8, 2945 (1996).
28. K. Karch, P. Pavone, A. P. Mayer, F. Bechstedt, and D. Strauch, Physica B (Amsterdam) 220, 448 (1996). 0921-4526
29. K. Karch, T. Dietrich, W. Windl, P. Pavone, A. P. Mayer, and D. Strauch, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.7259 53, 7259 (1996).
30. Y. Katayama, K. Usami, and T. Shimada, Philos. Mag. B 43, 283 (1981).
31. A. Sproul, D. R. Mckenzie, and D. J. H. Cockayne, Philos. Mag. B 54, 113 (1986).
32. P. I. Rovira and F. Alvarez, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55. 4426 55, 4426 (1997).
33. A. E. Kaloyeros, M. P. Hoffman, W. S. Williams, A. E. Greene, and J. A. Mcmillan, Phys. Rev. B 0163-1829 10.1103/PhysRevB.38.7333 38, 7333 (1988).
34. C. Meneghini, S. Pascarelli, F. Boscherini, S. Mobilio, and F. Evangelisti, J. Non-Cryst. Solids 137-138, 75 (1991). 0022-3093
35. C. Meneghini, F. Boscherini, F. Evangelisti, and S. Mobilio, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.11535 50, 11535 (1994).
36. S. Pascarelli, F. Boscherini, S. Mobilio, and F. Evangelisti, Mater. Sci. Eng., B 11, 51 (1992).
37. S. Pascarelli, F. Boscherini, S. Mobilio, and F. Evangelisti, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45.1650 45, 1650 (1992).
38. J. F. Vetelino and S. S. Mitra, Phys. Rev. 0031-899X 10.1103/PhysRev.178. 1349 178, 1349 (1969).
39. C. H. Park, B. H. Cheong, K. H. Lee, and K. J. Chang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.4485 49, 4485 (1994).
40. F. Finocchi, G. Galli, M. Parrinello, and C. M. Bertoni, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.68.3044 68, 3044 (1992).
41. V. I. Ivashchenko, P. E. A. Turchi, V. I. Shevchenko, L. A. Ivashchenko, and G. V. Rusakov, Phys. Rev. B 0163-1829 10.1103/PhysRevB.66.195201 66, 195201 (2002).
42. A. Zywietz, K. Karch, and F. Bechstedt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.1791 54, 1791 (1996).
43. W. R. L. Lambrecht, B. Segall, M. Methfessel, and M. Vanschilfgaarde, Phys. Rev. B 0163-1829 10.1103/PhysRevB.44.3685 44, 3685 (1991).
44. P. C. Kelires, Europhys. Lett. 14, 43 (1991). 0295-5075
45. J. Tersoff, Phys. Rev. B 0163-1829 10.1103/PhysRevB.39.5566 39, 5566 (1989).
46. M. J. Tang and S. Yip, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.15150 52, 15150 (1995).
47. L. J. Porter, J. Li, and S. Yip, J. Nucl. Mater. 0022-3115 10.1016/S0022-3115(97)00035-4 246, 53 (1997).
48. J. Li, L. Porter, and S. Yip, J. Nucl. Mater. 0022-3115 10.1016/S0022-3115(98)00034-8 255, 139 (1998).
49. A. Noreyan, J. G. Amar, and I. Marinescu, Mater. Sci. Eng., B 117, 235 (2005).
50. M. Tang and S. Yip, J. Appl. Phys. 0021-8979 10.1063/1.357575 76, 2719 (1994).
51. A. Catellani, G. Galli, and F. Gygi, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.5090 77, 5090 (1996).
52. X. Luo, G. F. Qian, W. D. Fei, E. G. Wang, and C. F. Chen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.57.9234 57, 9234 (1998).
53. S. Y. Karpov, Y. N. Makarov, and M. S. Ramm, Phys. Status Solidi B 202, 201 (1997).
54. R. Devanathan, W. J. Weber, and F. Gao, J. Appl. Phys. 0021-8979 10.1063/1.1389523 90, 2303 (2001).
55. F. Gao, E. J. Bylaska, W. J. Weber, and L. R. Corrales, Nucl. Instrum. Methods Phys. Res. B 0168-583X 10.1016/S0168-583X(01)00430-X 180, 286 (2001).
56. L. Malerba, J. M. Perlado, A. Sanchez-Rubio, I. Pastor, L. Colombo, and T. D. de la Rubia, J. Nucl. Mater. 283-287, 794 (2000). 0022-3115
57. L. Malerba and J. M. Perlado, J. Nucl. Mater. 0022-3115 10.1016/S0022-3115(00)00684-X 289, 57 (2001).
58. H. C. Huang, N. M. Ghoniem, J. K. Wong, and M. I. Baskes, Model. Simul. Mater. Sci. Eng. 3, 615 (1995). 0965-0393
59. E. Pearson, T. Takai, T. Halicioglu, and W. A. Tiller, J. Cryst. Growth 0022-0248 10.1016/0022-0248(84)90244-6 70, 33 (1984).
60. P. Erhart and K. Albe, Phys. Rev. B 0163-1829 10.1103/PhysRevB.71.035211 71, 035211 (2005).
61. D. Brenner, Phys. Status Solidi B 217, 23 (2000).
62. F. Gao and W. J. Weber, Nucl. Instrum. Methods Phys. Res. B 0168-583X 10.1016/S0168-583X(02)00598-0 191, 504 (2002).
63. F. Shimojo, I. Ebbsjo, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.84.3338 84, 3338 (2000).
64. M. Catti, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.87.035504 87, 035504 (2001).
65. M. S. Miao and W. R. L. Lambrecht, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.225501 94, 225501 (2005).
66. H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, P. S. Branicio, and F. Shimojo, J. Appl. Phys. 0021-8979 10.1063/1.2135896 98, 103524 (2005).
67. A. Rahman and P. Vashishta, in The Physics of Superionic Conductors and Electrode Materials, edited by, W. Perran, (Plenum, New York, 1983), p. 83.
68. P. Vashishta and A. Rahman, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.40.1337 40, 1337 (1978).
69. P. Vashishta, J. N. Mundy, and G. K. Shenoy, in Proceedings of the International Conference on Fast Ion Transport in Solids, Electrodes, and Electrolytes, Lake Geneva, Wisconsin, May 21-25, 1979 (North Holland, New York, 1979).
70. F. H. Stillinger and T. A. Weber, Phys. Rev. B 0163-1829 10.1103/PhysRevB.31.5262 31, 5262 (1985).
71. P. N. Keating, Phys. Rev. 0031-899X 10.1103/PhysRev.145.637 145, 637 (1966).
72. P. S. Branicio, J. P. Rino, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta, J. Appl. Phys. 0021-8979 10.1063/1.1601691 94, 3840 (2003).
73. P. Vashishta, R. K. Kalia, G. A. Antonio, and I. Ebbsjo, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.62.1651 62, 1651 (1989).
74. P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.12197 41, 12197 (1990).
75. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
76. A. Nakano, R. K. Kalia, and P. Vashishta, J. Non-Cryst. Solids 0022-3093 10.1016/0022-3093(94)90351-4 171, 157 (1994).
77. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.30.9.244 30, 244 (1944).
78. R. I. Scace and G. A. Slack, in Silicon Carbide-A High Temperature Semiconductor, edited by, J. R. O'Connor, and, J. Smiltens, (Pergamon, Oxford, 1960), p. 24.
79. J. F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Clarendon/Oxford University Press, Oxford, 1984).
80. P. Hohenber and W. Kohm, Phys. Rev. 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
81. W. Kohn and P. Vashishta, in Theory of the Inhomogeneous Electron Gas, edited by, S. L. Lundqvist, and, N. H. March, (Plenum Press, New York, 1983), p. 79.
82. F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta, Comput. Phys. Commun. 0010-4655 10.1016/S0010-4655(01)00247-8 140, 303 (2001).
83. M. L. Cohen, Science 0036-8075 10.1126/science.261.5119.307 261, 307 (1993).
84. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994).
85. E. B. Tadmor and S. Hai, J. Mech. Phys. Solids 0022-5096 10.1016/S0022-5096(03)00005-X 51, 765 (2003).
86. H. Bilz and W. Kress, Phonon Dispersion Relations in Insulators (Springer, Berlin, 1979).
87. L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989).
88. J. P. Rino, I. Ebbsjo, P. S. Branicio, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta, Phys. Rev. B 70, 045207 (2004).
89. D. Srivastava and S. N. Atluri, Comput. Model. Eng. Sci. 3, 531 (2002).
90. B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Science 0036-8075 10.1126/science.286.5445.1705 286, 1705 (1999).
91. W. A. Harrison, Electronic Structure and the Properties of Solids: The Physics of the Chemical Bond (Freeman, San Francisco, 1980).
92. http://www.ioffe.ru/SVA/NSM/ (Ioffe Institute, 2003).
93. R. D. Carnahan, J. Am. Ceram. Soc. 0002-7820 10.1111/j.1151-2916.1968. tb11877.x 51, 223 (1968).
94. D. W. Feldman, J. H. Parker, W. J. Choyke, and L. Patrick, Phys. Rev. 0031-899X 10.1103/PhysRev.173.787 173, 787 (1968).
95. I. V. Aleksandrov, A. F. Goncharov, S. M. Stishov, and E. V. Yakovenko, JETP Lett. 50, 127 (1989). 0021-3640
96. G. L. Harris, in Properties of Silicon Carbide, edited by, G. L. Harris, EMIS Data Reviews Series, N13 (INSPEC, London, 1995), p. 8.
97. Physics of Group IV-V Elements and III-V Compounds, edited by, O. Madelung, Landolt-Bornstein, New Series, Group II, Vol. 17a (Springer, Berlin, 1982), p. 136.