Calculation Morse potential parameters under temperature and pressure effects in expanded X-ray absorption fine structure spectra

Authors

  • Nguyen Ba Duc Tan Trao University
  • Trinh Phi Hiep
  • Vu Quang Tho
  • Nguyen Van Thu

DOI:

https://doi.org/10.51453/2354-1431/2020/421

Abstract

A new method for estimating the effective parameters of Morse potential under thermal disorder and pressure effects for materials has crystals structure developed by using the energy of sublimation, the compressibility, and the lattice constant. Use the Morse potential parameters received to calculate the mean square relative displacement, spring constants, anharmonic interatomic effective potential, and local force constant for silicic and germanium semiconductor crystals, are the materials have diamond structure crystals. The received results suitable for the experimental values and other theories.

Downloads

Download data is not yet available.

References

1. E. C. Marques, D. R.Sandrom, F. W. Lytle, and R. B. Greegor, J. Chem (1982). Determination of thermal amplitude of surface atoms in a supported Pt catalyst by EXAFS spectroscopy, Phys. 77, 1027. DOI: https://doi.org/10.1063/1.443914.

2. Duc Nguyen Ba, Binh Nguyen Thanh, Statistical Physics-Theory and Application in XAFS, (LAP LAMBERT, Academic Publishing, 2017), pp 173-198. ISBN: 978-3330041035.

3. N. V. Hung, N. B. Duc, and R. R. Frahm, A New Anharmonic Factor and EXAFS Including Anharmonic Contributions,(2002). J. Phys. Soc. Jpn. 72(5), 1254. DOI: https://doi.org/10.1143/JPSJ.72.1254.

4. Frenkel, A. I., Rehr, J. J. (1993). Thermal expansion and x-ray-absorption fine-structure cumulants. Phys. Rev. B, 48(585). DOI: https://doi.org/10.1103/PhysRevB.48.585.

5. T. Miyanaga and T. Fujikawa, Quantum Statistical Approach to Debye-Waller Factor in EXAFS, EELS and ARXPS. III. Applicability of Debye and Einstein Approximation, (1994). J. Phys. Soc. Jpn. 63 1036, 3683. DOI: https://doi.org/10.1143/JPSJ.63.3683.

6. Hung, N. V., Rehr, J. J. (1997). Phys., Anharmonic correlated Einstein-model Debye-Waller factors. Rev. B 56, 43. DOI: https://doi.org/10.1103/PhysRevB.56.43.

7. T. Miyanaga, H. Katsumata, T. Fujikawa, and T. Ohta, (1997). Ab Initio Calculations of EXAFS Debye-Waller Factors for Two- and Three-Dimensional Crystals. J. de Physique. IV, C2: 225. DOI: https://doi.org/10.1051/jp4/1997173.

8. L. A. Girifalco and V. G. Weizer (1959). Application of the Morse Potential Function to Cubic Metals. Phys. Rev. 114, 687. DOI: https://doi.org/10.1103/PhysRev.114.687.

9. Pirog, I. V., Nedoseikina, T. I., Zarubin, A. I., Shuvaev, A. T. (2002). Anharmonic pair potential study in face-centred-cubic structure metals. J. Phys.: Condens. Matter 14, 1825. DOI: https://doi.org/10.1088/0953-8984/14/8/311.

10. J. C. Slater (1939). Introduction to Chemical Physics, McGraw - Hill Book Company, Inc., New York.

11. Handbook of Physical Constants, Sydney P. Clark, Jr., (1996) Geological Society of America. ISBN print: 9780813710976. DOI: https://doi.org/10.1130/MEM97-p1.

12. Charles Kittel, Introduction to Solid-State Physics, (1986), John Wiley & Sons ed., Inc. New York, Chichester, Brisbane, Toronto, Singapore. ISBN: 978-0-471-41526-8.

13. M. Born, K. Huang (1956). Dynamical Theory of Crystal Lattice, 2nd Ed.,

Oxford: Clarendon Press.

14. P. W. Bridgeman, (1940). The Compression of 46 Substances to 50,000 kg/cm. Proceedings of the American Academy of Arts and Sciences, Vol. 74, No. 3, pp. 21-51. Published by: American Academy of Arts & Sciences, URL: http://www.jstor.org/stable/20023352.

15. R. H. Fowler, E. A. Guggenheim (1939). Statistical Thermodynamics: a version of statistical mechanics for students of physics and chemistry. Cambridge University Press, Cambridge.

16. N. Mott, H. Jones (1936). Properties of Metals and Alloys. Oxford University Press, London.

Downloads

Published

2021-07-02

How to Cite

Nguyen Ba, D., Trinh Phi, H., Vu Quang, T., & Nguyen Van, T. (2021). Calculation Morse potential parameters under temperature and pressure effects in expanded X-ray absorption fine structure spectra. SCIENTIFIC JOURNAL OF TAN TRAO UNIVERSITY, 6(19), 5–13. https://doi.org/10.51453/2354-1431/2020/421

Issue

Section

Natural Science and Technology