Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties

Nagornov Yuri; Katz Andrey

doi:doi:10.11648/j.ijctc.20130103.11

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Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties

Nagornov Yuri, Katz Andrey

Published in International Journal of Computational and Theoretical Chemistry (Volume 1, Issue 3)

Received: 5 December 2013 Published: 20 December 2013

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Abstract

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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 1, Issue 3)
DOI	10.11648/j.ijctc.20130103.11
Page(s)	18-26
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

Temperature-Dependent Potential, Uranium Dioxide, Lattice Constant, Enthalpy, Heat Capacity

References

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Nagornov Yuri, Katz Andrey. (2013). Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties. International Journal of Computational and Theoretical Chemistry, 1(3), 18-26. https://doi.org/10.11648/j.ijctc.20130103.11

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ACS Style

Nagornov Yuri; Katz Andrey. Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties. Int. J. Comput. Theor. Chem. 2013, 1(3), 18-26. doi: 10.11648/j.ijctc.20130103.11

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AMA Style

Nagornov Yuri, Katz Andrey. Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties. Int J Comput Theor Chem. 2013;1(3):18-26. doi: 10.11648/j.ijctc.20130103.11

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@article{10.11648/j.ijctc.20130103.11,
  author = {Nagornov Yuri and Katz Andrey},
  title = {Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {1},
  number = {3},
  pages = {18-26},
  doi = {10.11648/j.ijctc.20130103.11},
  url = {https://doi.org/10.11648/j.ijctc.20130103.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20130103.11},
  abstract = {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.},
 year = {2013}
}

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TY  - JOUR
T1  - Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties
AU  - Nagornov Yuri
AU  - Katz Andrey
Y1  - 2013/12/20
PY  - 2013
N1  - https://doi.org/10.11648/j.ijctc.20130103.11
DO  - 10.11648/j.ijctc.20130103.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 18
EP  - 26
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20130103.11
AB  - 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.
VL  - 1
IS  - 3
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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APA Style

Nagornov Yuri, Katz Andrey. (2013). Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties. International Journal of Computational and Theoretical Chemistry, 1(3), 18-26. https://doi.org/10.11648/j.ijctc.20130103.11

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ACS Style

Nagornov Yuri; Katz Andrey. Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties. Int. J. Comput. Theor. Chem. 2013, 1(3), 18-26. doi: 10.11648/j.ijctc.20130103.11

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AMA Style

Nagornov Yuri, Katz Andrey. Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties. Int J Comput Theor Chem. 2013;1(3):18-26. doi: 10.11648/j.ijctc.20130103.11

Copy | Download

@article{10.11648/j.ijctc.20130103.11,
  author = {Nagornov Yuri and Katz Andrey},
  title = {Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {1},
  number = {3},
  pages = {18-26},
  doi = {10.11648/j.ijctc.20130103.11},
  url = {https://doi.org/10.11648/j.ijctc.20130103.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20130103.11},
  abstract = {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.},
 year = {2013}
}

Copy | Download

TY  - JOUR
T1  - Parametrically Temperature-Dependent Potential for Molecular Dynamics Simulation of Uranium Dioxide Properties
AU  - Nagornov Yuri
AU  - Katz Andrey
Y1  - 2013/12/20
PY  - 2013
N1  - https://doi.org/10.11648/j.ijctc.20130103.11
DO  - 10.11648/j.ijctc.20130103.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 18
EP  - 26
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20130103.11
AB  - 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.
VL  - 1
IS  - 3
ER  -

Copy | Download