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Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals

โœ Scribed by Xiao-Zhi Wu; Rui Wang; Shao-Feng Wang; Qun-Yi Wei


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
571 KB
Volume
256
Category
Article
ISSN
0169-4332

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AB INITIO CALCULATIONS OF THE POTENTIAL
โœ Joseph J. Belbruno ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 170 KB ๐Ÿ‘ 2 views

Ab initio calculations, including electron correlation, were employed to compute the geometries and energies of all stable C 2 H 4 O species, as well as four transition states along the potential surfaces connecting oxirane to the unimolecular dissociation products. The calculations indicate that th