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Atomic-scale calculation of interface energy for Ag/Ni
Zhang, JM
Xin, H
Wei, XM
Applied Surface Science, 246(1-3), pp 14-22, 2005-6-15
Summary
The energies of (001)Ag/(111)Ni, (011)Ag/(111)Ni and (111)Ag/(111)Ni twist boundaries have been calculated with modified analytical embedded atom method (MAEAM). The results show that the interface energies corresponding to (111)Ag/ (111)Ni, (001)Ag/(111)Ni and (011)Ag/(111)Ni increase successively and three lowest energies corresponding to twist angles theta = 2.10 degrees, 15 degrees and 28.93 degrees for (111)Ag/(111)Ni, (001)Ag/(111)Ni and (011)Ag/(l I I)Ni are 272, 743.3 and 2 1094.3 mJ/m(2), respectively. The epitaxial growth of Ag film on (111)Ni substrate driven solely by minimization of interface energy should result in the predominance of (111) grains, especially twist angle theta = 2.10 degrees.
Keywords
Ag/Ni; interface energy; calculation; MAEAM
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