A molecular dynamic study of change in thermodynamic functions of silicon FCC cell with the change in temperature
AbstractIn modern days silicon is being extensively used in making electronic semiconductor-based chips and ICs. In this research, the change in different thermodynamic properties of silicon like lattice heat capacity, molar enthalpy and Debye temperature at constant pressure, with the change in temperature, has been investigated by using molecular dynamics (MD) simulation method. Knowing silicon thermodynamic functions are quite important, because many electronic companies are nowadays trying a lot to reduce the heat generated by their semiconductor chips as excessive heating of the chip not only warms up the device quickly but also reduces the chip life. The results obtained from this simulation help engineers to design electronic chips more efficiently. For simulation Accelrys Materials Studio (Version 5.0) software has been used. The simulation was run for silicon FCC diamond structured cell. The analysis tool used in the simulation is known as CASTEP (Cambridge Sequential Total Energy Package). This tool is specialized for performing molecular level thermodynamic analysis to generate data and graphs for the change in different temperature dependent properties of the molecular system. The interaction between silicon atoms was expressed by the Kohn-Sham potential and MD calculation was conducted on crystalline state of silicon at temperatures between 0 and 1000 K. Here, density function theory (DFT) based tool has been used to derive density of state relations. Results obtained by the simulation were compared with published experimental values and it was found that the simulation results were close to the experimental values.
Barin, I., Knacke, O. & Kubaschewski, O. 1977. Thermo dynamical Properties of Inorganic Substances. Springer-Verlag, Berlin.
Barin, I. 1995. Thermochemical Data of Pure Substances. (3rd ed.). (VCH, New York).
Berendsen, H. J. C. & van Gunsteren, W. F. 1985. Proceedings of the Enrico Fermi Summer School, Varenna. Bologna: Soc. Italiana de Fisica, pp 43-65.
Brice, J. C. 1989. Properties of Amorphous Silicon. (2nd ed.). Fritzshe (Ed.). INSPED, London, pp 480-482
Bodryakov, V. Y. & Zamyatin, V. M. 2000. Analysis of thermodynamic functions of silicon at high temperatures, High Temperature, 38 (5): 698-704.
Debye, Peter. 1912. Zur Theorie der spezifischen Waerme. Annalen der Physik, 39 (4): 789 (Leipzig)
Dargys, A. & Kundrotas, J. 1994. Handbook on Physical Properties of Ge, Si, GaAs and InP. Science and Encyclopedia Publishers, Vilnius.
Grove A. S. 1967. Physics and Technology of Semiconductor Devices. Wiley, N.Y.
Gerlach, W., Schlangenotto, H. & Maeder, H. 1972. Phys. Status Solidi (A), 13 (1): 277-283.
Kantor, P. B., Kisel, A. N., & Fomichev, E. N. 1960. Ukr. Fiz. Zh., 53: 58-362.
Kittel, Charles. 2004. Introduction to Solid State Physics. (8th ed.). John Wiley & Sons.
Kojima, R. & Susa, M. 2002. High Temperatures-High Pressures, 34: 639-648.
Kohn, Walter & Sham, Lu Jeu. 1965. Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review,140 (4A): A1133-A1138.
Tahreen, N. & Masud, AKM. 2012. A molecular dynamics study of the variations in the elastic properties of single-walled carbon nanotubes with tube radius, length and chirality. International Journal of Nano and Biomaterials, 4 (1): 21-32.
Tahreen, N. & Masud, AKM. 2012. Investigation of the mechanical properties of polyethylene/carbon nanotube composite by molecular dynamics simulation. International Journal of Nano and Biomaterials, 4 (1): 54-68.
Ohsaka, K., Chung, S. K. & Rhim, W. K. 1997. Appl. Phys. Lett., 70423-425
Okhotin, A. S., Pushkarskii, A. S. & Gorbachev, V. 1972. Thermophysical Properties of Semiconductors, "Atom" Publ. House, Moscow.
Olette, M., 1957. Measurement of the heat content of silicon between 1200 and 1550 degrees Comp.
Patterson, J. D. & Bailey, B. C. 2007. Solid-State Physics: Introduction to the Theory, pp. 9697. Springer.
Paradis, P. F., Ishikawa, T. & Yoda, S. 2003. J. JPN. Soc. Microgravity Appl., 20 218-225.
Parrinello, M. & Rahman, A. 1981 J. Appl. Phys., 52: 7182-7190.
Ray, J. R. & Rahman, A. 1984. J. Chem. Phys., 80: 4423-4428.
Rhim, W. K. & Ohsaka, K. 2000. J Crystal Growth, 208: 313-321.
Runyan, W. R. 1966. Technology Semiconductor Silicon. McGraw-Hill Book Company.
Sasaki, H., Tokizaki, E., Terashima, K. & Kimura, S. 1994. Jpn. J. Appl. Phys., 33: 3803-3807.
Schroeder, D. V. 2000. An Introduction to Thermal Physics. Section 7.5.
Addison-Wesley, San Francisco, CA.
Serebrennikov, N. M. & Gel'd, P. V. 1952. Dokl. Akad. Nauk. SSSR 87 1021.
Yamaguchi, K. & Itagaki, K. 2002. J. Thermal Analysys and Calorimetry, 69: 1059-1066.