Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties
International Journal of Computational and Theoretical Chemistry
Volume 1, Issue 3, November 2013, Pages: 18-26
Received: Dec. 5, 2013;
Published: Dec. 20, 2013
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Nagornov Yuri, Togliatti State University, Togliatti, Samara region, Russia
Katz Andrey, Togliatti State University, Togliatti, Samara region, Russia
The present paper justifies the application of the temperature-dependent potential to the molecular dynamics method through the example of uranium dioxide. Substantiation of the temperature dependence of interatomic potential is carried out based on the Newton quantum equation. Mean force can be represented as a sum of derivative of potential at the average atomic coordinate and the summand that depends on square dispersion of the coordinate depending on the temperature of the crystal. Temperature dependence of potential is introduced as linear slightly varying functions of the Coulomb plus Buckingham potential. The selection of parameters of potential was done at three temperature values: the initial temperature and temperatures of phase transitions – 2670 and 3120K, parameters of potentials for all other temperatures were found by approximation. We calculated temperature dependencies for the lattice constant, enthalpy, heat capacity under constant pressure and volume. Application of the temperature-dependent potential well complies with experimental data; the difference did not exceed 0.5% in the entire temperature range of 300-3120K.
Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties, International Journal of Computational and Theoretical Chemistry.
Vol. 1, No. 3,
2013, pp. 18-26.
H. Wennerstrom, J. Daicic and B.W. Ninham, "Temperature dependence of atom-atom interactions," in Phys. Rev. A, vol. 60, pp. 2581–2584, 1999.
S. Khakshouri, D. Alfe and D.M. Duffy, "Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation," in Phys. Rev. B, vol. 78: 224304, 2008.
A.K. Subramaniyan and C.T. Sun, "Engineering molecular mechanics: an efficient static high temperature molecular simulation technique," Nanotechnology, vol. 19: 285706, 2008.
C. Schäfer, H.M. Urbassek and L.V. Zhigilei, "Metal ablation by picosecond laser pulses: a hybrid simulation," Phys. Rev. B, vol. 66, pp.115404-115411, 2002.
D. S. Ivanov and L. V. Zhigilei, "Combined atomistic- continuum modeling of short-pulse laser melting and disintegration of metal films," Phys. Rev. B, vol. 68, pp. 064114-064135, 2003.
A. Duvenbeck and A. Wucher, "Low-energy electronic excitation in atomic collision cascades: A nonlinear transport model," Phys. Rev. B, vol. 72, pp. 165408-165416, 2005.
V.S. Guthikonda, R.S. Elliott, "An Effective Interaction Potential Model for the Shape Memory Alloy AuCd," Continuum Mechanics and Thermodynamics, vol. 21(4), pp. 269-295, 2009.
A. Messiah, Quantum mechanics. Dover Publications, New York, 1999.
A. Yariv, An introduction to theory and applications of quantum mechanics. Wiley, New York, 1982.
K. Govers, S. Lemehov, M. Hou, M. Verwerft, "Comparison of interatomic potentials for UO2. Part I: Static calculations," J. Nuclear Materials, vol. 366, pp. 161–177, 2007.
K. Govers, S. Lemehov, M. Hou, M. Verwerft "Comparison of interatomic potentials for UO2 Part II: Molecular dynamics simulations," J. Nuclear Materials, vol. 376, pp. 66-77, 2008.
S. Yamasaki, T. Arima, K. Idemitsu, "Evalution of Thermal Conductivity Hyperstoihiometric UO2+x by Molecular Dynamics Simulation," International Journal of Thermophysics, vol.28, №2, pp.661-673, 2007.
J. K. Fink, "Thermophysical properties of uranium dioxide," J. Nuclear Materials, vol. 279, pp. 1-18, 2000.
A. M. Molodets, V. E. Fortov, "Phase Transitions in Uranium dioxide at High Pressures and Temperatures," JETP Letters, vol. 80 (3), pp.172-175, 2004.
C. B. Basak, A. K. Sengupta, H. S. Kamath, "Classical molecular dynamics simulation of UO2 to predict thermophysical properties," J. Alloys and Comp., vol. 360, pp. 210-216, 2003.
N.-D. Morelon, D. Ghaleb, "A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide," Phil. Mag., vol. 83, pp. 1533–1550, 2003.
K. Yamada, K. Kurosaki, M. Uno, S. Yamanaka, "Evaluation of thermal properties of uranium dioxide by molecular dynamics," J. Alloys and Comp., vol. 307, pp. 10-15, 2000.
S. I. Potashnikov, A. S. Boyarchenkov, K. A. Nekrasov, A. Ya. Kupryazhkin, "High-precision molecular dynamics simulation of UO2–PuO2: Pair potentials comparison in UO2," J. Nuclear Materials, vol. 419, №1-3, pp. 217-225, 2011.
T. Arima, S. Yamasaki, Y. Inagaki and K. Idemitsu, "Evaluation of thermal properties of UO2 and PuO2 by equilibrium molecular dynamics simulations from 300 to 2000 K," J. Alloys and Compounds, vol. 400, №1-2, pp. 43-50, 2005.
G. V. Lewis and C. R. A. Catlow, "Potential models for ionic oxides," J. Phys. C: Solid State Phys., vol. 18, p. 1149-1162, 1985.
T. Ichinomiya, B. K. Sickafus, "Temperature accelerated dynamics study of Uberuaga migration process of oxygen defects in UO2," J. Nuclear Materials, vol. 384, pp. 315-321, 2009.
Thermophysical properties database of materials for light water reactors and heavy water reactors. Final report of a coordinated research project 1999–2005. IAEA-TECDOC-1496. IAEA, Vienna, 2006.
C. Ronchi and G. J. Hyland, "Analysis of recent measurements of the heat capacity of uranium dioxide," J. Alloys and Compounds, vol. 213/214, pp. 159-168, 1994.
M. T. Hutchungs, "High-temperature studies of UO2 and ThO2 using neutron scattering techniques," J. Chem. Soc. Faraday Trans. II, vol. 83, pp. 1083-1103, 1987.
M. T. Hutchings, K. Clausen, M. H. Dicken, W. Hayes, J. K. Kjems, P. G. Schnabel and C. Smith, "Investigation of thermally induced anion disorder in fluorites using neutron scattering techniques," J. Phys. C: Solid State Phys., vol. 17, pp. 3903-3940, 1984.
J. H. Harding, D. G. Martin and P. E. Potter, Thermophysical and thermochemical properties of fast reactor materials. Commission of the European Communities Report. EUR, 12402, 1989.