Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics

Nagornov Yuri; Katz Andrey

doi:doi:10.11648/j.ijmsa.20130206.19

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Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics

Nagornov Yuri, Katz Andrey

Published in International Journal of Materials Science and Applications (Volume 2, Issue 6)

Received: 8 December 2013 Published: 30 December 2013

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Abstract

We calculate phase transitions of uranium dioxide using structure factor in molecular dynamics. Our method is based on analysis of the rate of the structure factor change with the temperature. The temperatures of melting and transition to the superionic state for the uranium dioxide obtained by this method are 3100K and 2600K, respectively. Theses temperatures much better conform to the experimental values of 3120K and 2670K than in the radial distribution function analysis method. Other methods give the melting temperatures substantially higher (3435-3600K) than the experimental value.

Published in	International Journal of Materials Science and Applications (Volume 2, Issue 6)
DOI	10.11648/j.ijmsa.20130206.19
Page(s)	228-232
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2013. Published by Science Publishing Group

Keywords

Uranium Dioxide, Calculation of Phase Transitions, Rate of the Structure Factor Change, Molecular Dynamics

References

[1]	K. Govers, S. Lemehov, M. Hou, M. Verwerft "Comparison of interatomic potentials for UO2. Part I: Static calculations" in Journal of Nuclear Materials, Vol. 366, 2007, pp. 161–177.
[2]	K. Govers, S. Lemehov, M. Hou, M. Verwerft "Comparison of interatomic potentials for UO2 Part II: Molecular dynamics simulations" in Journal of Nuclear Materials, Vol. 376, 2008, pp.66-77.
[3]	C. Kittel, Introduction to solid state physics. Wiley, New York, 1971.
[4]	S. Yamasaki, T. Arima, K. Idemitsu "Evalution of Thermal Conductivity Hyperstoihiometric UO2+x by Molecular Dynamics Simulation" in International Journal of Thermophysics, Vol.28, №2, 2007, pp.661-673.
[5]	Agrawal1 P.M., Rice B.M., Thompson D.L. "Molecular dynamics study of the effects of voids and pressure in defect-nucleated melting simulations" in J. Chem. Phys., Vol. 118, 2003, pp.9680-9684.
[6]	J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber "Melting curves for neon calculated from pure theory" in J. Chem. Phys., Vol. 108, 1998, pp.4107-4111.
[7]	D. G. Gromov, S. A. Gavrilov "Manifestation of the heterogeneous mechanism upon melting of low-dimensional systems" in Physics of the Solid State, Vol. 51, N 10, 2009. pp 2135-2144.
[8]	C.B. Basak, A.K. Sengupta, H.S. Kamath "Classical molecular dynamics simulation of UO2 to predict thermophysical properties" in J. Alloys and Comp., Vol. 360, 2003, pp. 210-216.
[9]	N.-D. Morelon, D. Ghaleb "A new empirical potential for simulating the formation of defects and their mobility in uranium dioxide" in Phil. Mag., Vol. 83, 2003, pp. 1533–1550.
[10]	Yamada K., Kurosaki K., Uno M., Yamanaka S. Evaluation of thermal properties of uranium dioxide by molecular dynamics // J. Alloys and Comp. 2000. Vol. 307. P. 10-15.
[11]	J.K. Fink "Thermophysical properties of uranium dioxide" in Journal of Nuclear Materials, Vol. 279, 2000, pp. 1-18.

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APA Style

Nagornov Yuri, Katz Andrey. (2013). Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics. International Journal of Materials Science and Applications, 2(6), 228-232. https://doi.org/10.11648/j.ijmsa.20130206.19

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ACS Style

Nagornov Yuri; Katz Andrey. Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics. Int. J. Mater. Sci. Appl. 2013, 2(6), 228-232. doi: 10.11648/j.ijmsa.20130206.19

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AMA Style

Nagornov Yuri, Katz Andrey. Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics. Int J Mater Sci Appl. 2013;2(6):228-232. doi: 10.11648/j.ijmsa.20130206.19

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@article{10.11648/j.ijmsa.20130206.19,
  author = {Nagornov Yuri and Katz Andrey},
  title = {Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics},
  journal = {International Journal of Materials Science and Applications},
  volume = {2},
  number = {6},
  pages = {228-232},
  doi = {10.11648/j.ijmsa.20130206.19},
  url = {https://doi.org/10.11648/j.ijmsa.20130206.19},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20130206.19},
  abstract = {We calculate phase transitions of uranium dioxide using structure factor in molecular dynamics. Our method is based on analysis of the rate of the structure factor change with the temperature. The temperatures of melting and transition to the superionic state for the uranium dioxide obtained by this method are 3100K and 2600K, respectively. Theses temperatures much better conform to the experimental values of 3120K and 2670K than in the radial distribution function analysis method. Other methods give the melting temperatures substantially higher (3435-3600K) than the experimental value.},
 year = {2013}
}

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TY  - JOUR
T1  - Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics
AU  - Nagornov Yuri
AU  - Katz Andrey
Y1  - 2013/12/30
PY  - 2013
N1  - https://doi.org/10.11648/j.ijmsa.20130206.19
DO  - 10.11648/j.ijmsa.20130206.19
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 228
EP  - 232
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20130206.19
AB  - We calculate phase transitions of uranium dioxide using structure factor in molecular dynamics. Our method is based on analysis of the rate of the structure factor change with the temperature. The temperatures of melting and transition to the superionic state for the uranium dioxide obtained by this method are 3100K and 2600K, respectively. Theses temperatures much better conform to the experimental values of 3120K and 2670K than in the radial distribution function analysis method. Other methods give the melting temperatures substantially higher (3435-3600K) than the experimental value.
VL  - 2
IS  - 6
ER  -

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Author Information

Nagornov Yuri

Togliatti State University, Togliatti, Samara region, Russia
Katz Andrey

Togliatti State University, Togliatti, Samara region, Russia

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Nagornov Yuri, Katz Andrey. (2013). Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics. International Journal of Materials Science and Applications, 2(6), 228-232. https://doi.org/10.11648/j.ijmsa.20130206.19

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ACS Style

Nagornov Yuri; Katz Andrey. Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics. Int. J. Mater. Sci. Appl. 2013, 2(6), 228-232. doi: 10.11648/j.ijmsa.20130206.19

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AMA Style

Nagornov Yuri, Katz Andrey. Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics. Int J Mater Sci Appl. 2013;2(6):228-232. doi: 10.11648/j.ijmsa.20130206.19

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@article{10.11648/j.ijmsa.20130206.19,
  author = {Nagornov Yuri and Katz Andrey},
  title = {Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics},
  journal = {International Journal of Materials Science and Applications},
  volume = {2},
  number = {6},
  pages = {228-232},
  doi = {10.11648/j.ijmsa.20130206.19},
  url = {https://doi.org/10.11648/j.ijmsa.20130206.19},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20130206.19},
  abstract = {We calculate phase transitions of uranium dioxide using structure factor in molecular dynamics. Our method is based on analysis of the rate of the structure factor change with the temperature. The temperatures of melting and transition to the superionic state for the uranium dioxide obtained by this method are 3100K and 2600K, respectively. Theses temperatures much better conform to the experimental values of 3120K and 2670K than in the radial distribution function analysis method. Other methods give the melting temperatures substantially higher (3435-3600K) than the experimental value.},
 year = {2013}
}

Copy | Download

TY  - JOUR
T1  - Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics
AU  - Nagornov Yuri
AU  - Katz Andrey
Y1  - 2013/12/30
PY  - 2013
N1  - https://doi.org/10.11648/j.ijmsa.20130206.19
DO  - 10.11648/j.ijmsa.20130206.19
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 228
EP  - 232
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20130206.19
AB  - We calculate phase transitions of uranium dioxide using structure factor in molecular dynamics. Our method is based on analysis of the rate of the structure factor change with the temperature. The temperatures of melting and transition to the superionic state for the uranium dioxide obtained by this method are 3100K and 2600K, respectively. Theses temperatures much better conform to the experimental values of 3120K and 2670K than in the radial distribution function analysis method. Other methods give the melting temperatures substantially higher (3435-3600K) than the experimental value.
VL  - 2
IS  - 6
ER  -

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