Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study

Datta, A and Srirangarajan, A and Waghmare, UV and Ramamurty, U and To, AC (2011) Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study. In: Computational Materials Science, 50 (12). pp. 3342-3345.

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Abstract

The free surface effects on stacking fault and twin formation in fcc metals (Al, Cu, and Ni) were examined by first-principles calculations based on density functional theory (DFT). It is found that the generalized planar fault (GPF) energies of Ni are much larger than bulk Ni with respect to Al and Cu. The discrepancy is attributed to the localized relaxation of Ni nanofilm to accommodate the large expansion of the inter-planar separation induced at the fault plane. The localized relaxation can be coupled to the electronic structure of Ni nanofilms. (C) 2011 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	Computational Materials Science
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Keywords:	Dislocations;Twinning;Density functional theory (OFT); Stacking faults;Surface structure
Department/Centre:	Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited:	04 Nov 2011 08:35
Last Modified:	04 Nov 2011 08:35
URI:	http://eprints.iisc.ac.in/id/eprint/41625

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