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Title: Nanoscale relaxation near twin-interfaces of palladium and platinum
Authors: Hayat, Sardar Sikandar
Choudhry, Muhammad A
Hussain, Altaf
Alam, Shabana
Ahmad, Sheikh A
Ahmad, Iftikhar
Keywords: Molecular dynamics;Twin-boundaries;Palladium;Platinum;Nanoscale relaxation
Issue Date: Oct-2009
Publisher: CSIR
Abstract: Molecular dynamics simulation technique with many-body and semi-empirical potentials, based on the embedded atom method is employed to calculate some low index (111), (311), (211) and (210) twin-boundaries at various temperatures. Multilayer relaxation near these twin interfaces for Pd and Pt has also been investigated. For all interfaces except (111), due to high atomic density of (111) plane, considerable relaxation is found on both sides of the interfaces with the same magnitude. The interlayer relaxation near (311) and (211) interfaces is in oscillatory order while near (210) interface is of random nature. Maximum contraction 84.16% and 83.18% for 2nd interplanar spacing is found for Pd and Pt, respectively. This shows partial coalescence of the planes near (211) twin interface. Furthermore, percentage registry relaxation is calculated for the planes in the vicinity near the interfaces.
Page(s): 730-736
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.47(10) [October 2009]

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