A non-equilibrium molecular dynamics study of the thermal conductivity of uranium dioxide

A non-equilibrium molecular dynamics study of the thermal conductivity of uranium dioxide 1 corresp first-author Corresponding author. E-mail address: wzhawk@gucas.ac.cn Corresponding author. E-mail address: wzhawk@gucas.ac.cn wzhawk@gucas.ac.cn 1 College of Physical Sciences, Graduate University of Chinese Academy of Sciences, Beijing 100049, China College of Physical Sciences, Graduate University of Chinese Academy of Sciences, Beijing 100049, China The thermal conductivity of uranium dioxide in the temperature range of 300–2400 K was estimated by non-equilibrium molecular dynamics calculation using Fourier law. The Kawamura function was adopted as the interatomic potential function. The calculated thermal conductivities are found to be strongly dependent on the temperature of the simulation cube. The thermal conductivity simulation results are compared with the experiment results and agreed well with the experimental results when the temperature is above 600 K. The thermal conductivities scale effects are found to be existed in uranium dioxide nanometer thin film. The approximate mean free paths of phonons in different temperatures can be examined. Uranium dioxide Thermal conductivity Non-equilibrium molecular dynamics References Terentyev D . Comput Mater Sci , 2007 , 40 : 319 - 326 . Comput Mater Sci Van Brutzel L , Rarivomanantsoa M , Ghaleb D . J Nucl Mater , 2006 , 354 : 28 - 35 . J Nucl Mater Kurosaki K , Yano K , Yamada K , et al . J Alloy Compd , 2001 , 319 : 253 - 257 . J Alloy Compd Wang Z H , Li Z X . Appl Therm Eng , 2006 , 26 : 2063 - 2066 . Appl Therm Eng Wang Z H , Li Z X . Thin Solid Films , 2005 , 515 : 2203 - 2206 . Thin Solid Films Watanabe T , Sinnott S B , Tulenko J S , et al . J Nucl Mater , 2008 , 375 : 388 - 396 . J Nucl Mater Ungerer P , Draghi C N , Rousseau B , et al . J Mol Liq , 2007 , 134 : 71 - 89 . J Mol Liq Basak C B . Comput Mater Sci , 2007 , 40 : 562 - 568 . Comput Mater Sci Yamada K , Kurosaki K , Uno M , et al . J Alloy Compd , 2000 , 307 : 10 - 16 . J Alloy Compd Ronchi C , Sheindlin M , Musella M , et al . J Appl Phys , 1999 , 85 : 776 - 789 . J Appl Phys Godfrey T G , Fulkerson W , Kollie T G , et al . The thermal conductivity of uranium dioxide and armco iron by an improved radial heat flow technique. Oak Ridge National Laboratory Report ORNL-3556 , 1964 , 52 - 70 . The thermal conductivity of uranium dioxide and armco iron by an improved radial heat flow technique. Oak Ridge National Laboratory Report ORNL-3556 Hobson I C , Taylor R , Ainscough J B . J Phys D , 1974 , 7 : 1003 - 1015 . J Phys D Askeland D R , Phulae P P . Essentials of Materials Science and Engineering . Beijing, China : Tsinghua University Press , 2005 , 802 - 803 . Essentials of Materials Science and Engineering 10.13538/j.1001-8042/nst.21.39-43 Supported by the Dean Fund of Graduate University of Chinese Academy of Sciences (085101DM03) . 2009-06-05 2010-02-20 2021-01-19 2010 Nuclear Science and Techniques 01 21