期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 19, 期 10, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/19/10/106208
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Atomic scale density functional calculations are used to predict the behaviour of defects in uranium mononitride ( UN). Two different density functional codes ( VASP and CASTEP) were employed with supercells containing from 8 to 250 atoms ( providing a significant range of defect concentrations). Schottky and nitrogen Frenkel point defect formation energies, local lattice relaxations and overall lattice parameter change, as well as the defect induced electronic density redistribution, are discussed.
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