increasing temperature when using the MA07 interatomic potential in this work

Increasing temperature when using the ma07

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increasing temperature when using the MA07 interatomic potential in this work. Therefore, at the low temperatures, the diffusion is governed by the O-M2-O mechanism, which dis- plays a 3D diffusion and is more isotropic. As the temperature increases, the system has a higher probability of staying at the BC state and exhibiting the BC-BC glide motion in 1D with increasing anisotropy. At high-enough temperature, the dif- ferences between all the transitions become insignificant, and the diffusion approaches an isotropic pattern. This behavior is different from the previously predicted monotonic increase of isotropy in SIA diffusion kinetics when using the ABW95 potential. We believe the different relative stabilities of the O- and BC-sites predicted by the different interatomic potentials employed are a critical factor that leads to this difference. On the other hand, there is yet no clear experimental conclusion on the relative stability of different SIA sites [ 50 , 51 , 59 , 60 ], and this makes it particularly challenging to completely vali- date the predictions of SIA diffusion in hcp Zr. There exist a wide variety of problems based on defect evolution and mobility in complex media, which involve time scales well beyond the reach of traditional molecular dynamics simulations. The optimization of the ABC algo- rithm by Cao  et al [ 24 ] and the ABC-E method presented here are alternative contributions that will allow the resolution of the kinetic mechanisms governing the functional behavior of materials at the mesoscale [ 61 ], in addition to other existing atomistic techniques aiming for long time scales. Acknowledgments This work was supported by the Consortium for Advanced Simulation of Light Water Reactors, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under US Department of Energy Contract No. DE-AC05-00OR22725. Y F would also like to acknowledge the support of Eugene P Wigner Fellowship at the Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under Contract No. DE-AC05-00OR22725. References [1] Crabtree G W and Sarrao J L 2012 MRS Bull. 37 1079 [2] Yip S 2003 Nat. Mater. 2 3 [3] Mansur L K 1994 J. Nucl. Mater. 216 97 [4] Sastry S, Debenedetti P G and Stillinger F H 1998 Nature 393   554 [5] Voter A F 1997 J. Chem. Phys. 106 4665 [6] Pal S and Fichthorn K A 1999 Chem. Eng. J. 74 77 [7] Wang J-C, Pal S and Fichthorn K A 2001 Phys. Rev. B 63   085403 [8] Sorensen M R and Voter A F 2000 J. Chem. Phys. 112 9599 [9] Hara S and Li J 2010 Phys. Rev. B 82 184114 J. Phys.: Condens. Matter 26 ( 2014 ) 365402
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Y Fan et al 16 [10] Ishii A, Ogata S, Kimizuka H and Li J 2012 Phys. Rev. B 85   064303 [11] Barkema G T and Mousseau N 1996 Phys. Rev. Lett. 77 4358 [12] Cances E, Legoll F, Marinica M C, Minoukadeh K and Willaime F 2009 J. Chem. Phys. 130 114711 [13] Henkelman G and Jonsson H 1999 J. Chem. Phys. 111 7010 [14] Kushima A, Lin X, Li J, Eapen J, Mauro J C, Qian X, Diep P and Yip S 2009 J. Chem. Phys. 130 224504 [15] Xu H, Osetsky Y N and Stoller R E 2011 Phys. Rev. B 84  132103 [16] Haixuan X, Yuri N O and Roger E S 2012 J. Phys.: Condens.
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