An ab initio study of the nickel-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing
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چکیده
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An ab initio study of nickel substitution into iron
Ab initio calculations at 0 K have been used to predict the effect of nickel on the phase stability of the body-centred-cubic (bcc), face-centred-cubic (fcc) and hexagonal-close-packed (hcp) phases of iron. We have calculated the relative stability of hcp-Fe in the ferromagnetic and two antiferromagnetic structures (afmI and afmII) and find the afmII structure to be the more stable at low press...
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15 صفحه اولEnergetics of Hydrogen in Amorphous Silicon: an ab initio study
Using ab initio density functional calculations, we investigate the energetics of hydrogen in amorphous silicon. We compare a hydrogen at a silicon bond center site in a-Si to one in c-Si. In addition, we identify the energetics of the dominant traps for H in a-Si. The present calculations are used to elucidate many experiments and concepts regarding hydrogen in amorphous silicon.
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ژورنال
عنوان ژورنال: Nanoscale
سال: 2016
ISSN: 2040-3364,2040-3372
DOI: 10.1039/c5nr08614k