Structures and potential energy functions for ground states of PuU and U₂ molecules

Structures and potential energy functions for ground states of PuU and U 2 molecules 1 corresp first-author Corresponding author. E-mail address: rusong231@126.com Corresponding author. E-mail address: rusong231@126.com rusong231@126.com 1 1 Xi'an Research Institute of Hi-Tech, Hongqing Town, Xi'an 710025, China Xi'an Research Institute of Hi-Tech, Hongqing Town, Xi'an 710025, China Pu-Pu, Pu-U and U-U interatomic potentials must be known in molecular dynamics (MD) calculation of the effects of U recoil nucleus produced by self irradiation on physical properties and phase stability in δ -Pu. Because of the lack of experimental data for fitting Pu-U and U-U potentials, electronic states and potential data of PuU and U 2 molecules are obtained by ab initio calculations with B3LYP hybrid exchange-correlation functional. The valence electrons of Pu and U atoms are treated with contraction basis sets, and the cores are approximated with relativistic effective core potential. The results show that electronic states for the ground states are X 11 Σ u + and X 9 Σ g + . The pair potential data are fitted with the Murrell-Sorbie analytical potential function. The LDA+ U calculations on the Pu-U intermetallic compound are performed with Perdew and Wang exchange-correlation functional at the spin-polarized level. The material parameters, such as the cohesive energies, elastic constants, and bulk modulus, are used to fit the 0-K universal Rose EOS, so the Pu-U EAM potential model is obtained. Ab initio Electronic state Dissociation energy Potential References HECKER S S . Metall Mater Trans , 2008 , A39 : 1585 - 1592 . Metall Mater Trans Baclet N , Oudot B , Grynszpan R , et al . J Alloys Compd , 2007 , 444/445 : 305 - 309 . J Alloys Compd Chung B W , Thompson S R , Lema K E , et al . J Nucl Mater , 2009 , 385 : 91 - 94 . J Nucl Mater Dremov V , Sapozhnikov P , Kutepov A . Phys Rev , 2008 , B77 : 224306 . Phys Rev Schwartz A J , Wall M A , Wolfer W G , et al . J Alloys Compd , 2007 , 444/445 : 4 - 10 . J Alloys Compd Ao B Y , Wang X L , Hu W Y , et al . J Alloys Compd , 2007 , 444/445 : 300 - 304 . J Alloys Compd Caturla M J , Soneda N , Fluss M , et al . J Nucl Mater , 2006 , 351 : 78 - 87 . J Nucl Mater Caturla M J , Diaz de la Rubia T , Fluss M . J Nucl Mater , 2003 , 323 : 163 - 168 . J Nucl Mater Chung B W , Thompson S R , Woods C H , et al . J Nucl Mater , 2006 , 355 : 142 - 149 . J Nucl Mater Robinson M , Kenny S D , Smith R , et al . Nucl Instrum Meth , 2009 , B267 : 2967 - 2970 . Nucl Instrum Meth Valone S M , Baskes M I , Stan M , et al . J Nucl Mater , 2004 , 324 : 41 - 51 . J Nucl Mater Berlu L , Jomard G , Rosa G , et al . J Nucl Mater , 2008 , 374 : 344 - 353 . J Nucl Mater Jomard G , Berlu L , Rosa G , et al . J Alloys Compd , 2007 , 444/445 : 310 - 313 . J Alloys Compd Berlu L , Jomard G , Rosa G , et al . J Nucl Mater , 2008 , 372 : 171 - 176 . J Nucl Mater Wheeler D W , Bayer P D . J Alloys Compd , 2007 , 444/445 : 212 - 216 . J Alloys Compd Huda M N , Ray A K . Euro Phys , 2004 , B40 : 337 - 346 . Euro Phys Sun B , Zhang P , Zhao X G . J Chem Phys , 2008 , 128 : 084705 . J Chem Phys Jomard G , Amadon B , Bottin F . Phys Rev , 2008 , B78 : 075125 . Phys Rev Savrasov S Y , Kotliar G . Phys Rev Lett , 2000 , 84 : 3670 . Phys Rev Lett Shorikov A O , Lukoyanov A V , Korotin M A , et al . Phys Rev , 2005 , B72 : 024458 . Phys Rev Söderlind P , Landa A , Sadigh B . Phys Rev , 2002 , B66 : 205109 . Phys Rev Söderlind P , Sadigh B . Phys Rev Lett , 2004 , 92 : 185702 . Phys Rev Lett Daw M S , Baskes M I . Phys Rev Lett , 1983 , 50 : 1285 - 1288 . Phys Rev Lett Baskes M I . Phys Rev , 1992 , B46 : 2727 - 2742 . Phys Rev Baskes M I , Muralidharan K , Stan M , et al . JOM . 2003 , 55 : 41 - 50 . JOM Jelinek B , Houze J , Baskes M I , et al . Phys Rev , 2007 , B75 : 054106 . Phys Rev Rose J H , Smith J R , Guinea F , et al . Phys Rev , 1984 , B29 : 2963 - 2969 . Phys Rev Zhu Z H . Atomic and Molecular Reaction Statics . Beijing : Science Press , 2007 , 56 - 62 (in Chinese) . Atomic and Molecular Reaction Statics Becke A D . J Chem Phys , 1993 , 98 : 5648 - 5652 . J Chem Phys Lee C , Yang W , Parr R G . Phys Rev B , 1988 , 37 : 785 - 789 . Phys Rev B Hay P J , Martin R L . J Chem Phys , 1998 , 109 : 3875 - 3881 . J Chem Phys Frisch M J , Trucks G W , Schlegel H B , et al . Gaussian 09 Package . Gaussian, Inc. , Pittsburgh PA , 2009 . Gaussian 09 Package Jollet F , Jomard G , Amadon B . Phys Rev , 2009 , B80 : 235109 . Phys Rev Payne M C , Teter M P , Allan D C , et al . Rev Mod Phys , 1992 , 64 : 1045 - 1097 . Rev Mod Phys Shick A B , Drchal V , Havela L . Europhys Lett , 2005 , 69 : 588 - 594 . Europhys Lett Svane A , Petit L , Szotek Z , et al . Phys Rev , 2007 , B76 : 115116 . Phys Rev Shorikov A O , Lukoyanov A V , Korotin1 M A , et al . Phys Rev , 2005 , B72 : 024458 . Phys Rev Arko A J , Joyce J J , Morales L , et al . Phys Rev , 2000 , B62 : 1773 . Phys Rev Anisimov V I , Poteryaev A I , Korotin M A , et al . J Phys Condens Matter , 1997 , 9 : 7359 - 7367 . J Phys Condens Matter Jones M D , Albers R C . Phys Rev , 2009 , B79 : 045107 . Phys Rev Moore K T , van der Laan G , Haire R G , et al . Phys Rev , 2006 , B73 : 033109 . Phys Rev Toropova A , Marianetti C A , Haule K , et al . Phys Rev , 2007 , B76 : 155126 . Phys Rev Shim J H , Haule K , Savrasov S . Phys Rev Lett , 2008 , 101 : 126403 . Phys Rev Lett 10.13538/j.1001-8042/nst.22.47-54 Supported by Defence Project under Contract Number E/FJF007 2010-10-15 2011-02-20 2021-01-19 2011 Nuclear Science and Techniques 01 22