期刊
PHILOSOPHICAL MAGAZINE
卷 97, 期 25, 页码 2164-2181出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2017.1328139
关键词
Formation energy; migration energy; point defects; orbital-free density functional theory; aluminium
类别
资金
- NSFC [11404299, 21471137, 11504342, 21601167]
- ITER project [2014GB111006]
- Foundation of President of CAEP [2014-1-58, 2015-2-08]
- Foundation for Development of Science and Technology of CAEP [9090707]
The formation and migration energies for various point defects, including vacancies and self-interstitials, in aluminium are systematically reinvestigated using the supercell approximation in the framework of orbital-free density functional theory. In particular, the finite-size effects and the accuracy of various kinetic energy density functionals are examined. It is demonstrated that as the supercell size N-s increases, the finite-size errors asymptotically decrease as O(1/N-s(3)). Notably, the formation energies of self-interstitials converge much more slowly than that of vacancies. With carefully chosen kinetic energy density functionals, the calculated results agree quite well with the available experimental data and those obtained through Kohn-Sham density functional theory, which has an exact kinetic term.
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