Volume 2, Issue 6, November 2013, Page: 228-232
Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics
Nagornov Yuri, Togliatti State University, Togliatti, Samara region, Russia
Katz Andrey, Togliatti State University, Togliatti, Samara region, Russia
Received: Dec. 8, 2013;       Published: Dec. 30, 2013
DOI: 10.11648/j.ijmsa.20130206.19      View  3344      Downloads  110
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.
Keywords
Uranium Dioxide, Calculation of Phase Transitions, Rate of the Structure Factor Change, Molecular Dynamics
To cite this article
Nagornov Yuri, Katz Andrey, Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics, International Journal of Materials Science and Applications. Vol. 2, No. 6, 2013, pp. 228-232. doi: 10.11648/j.ijmsa.20130206.19
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