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Influence of Surface Segregation on the Mechanical Property of Metallic Alloy Nanowires

Published online by Cambridge University Press:  30 March 2012

Aditi Datta ,
Zhiyao Duan  and
Guofeng Wang
Aditi Datta
Affiliation:
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, PA 15261
Zhiyao Duan
Affiliation:
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, PA 15261
Guofeng Wang
Affiliation:
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, PA 15261
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Abstract

The influence of surface segregation on the elastic properties of Pt-M (M = Ni, Co, or Fe) nanowires (NWs) are examined by comparing the predicted Young’s moduli of the segregated and non-segregated nanowires using density functional theory (DFT) calculations and the computed stress-strain curves under tensile loading using molecular dynamics (MD) simulation method. The moduli of the segregated NWs were found to be higher than that of the non-segregated ones. It is believed that the surface segregation increases the number of Pt-M bonds across the outermost and second surface layers, and thus enhances the Young’s modulus of the segregated Pt-M nanowires. MD results confirm our DFT results and it is found that onset of plastic deformation could be altered by the surface segregation process, as well.

Keywords

alloyelastic propertiesnanostructure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1424: Symposium SS – Properties and Processes at the Nanoscale Nanomechanics of Material Behavior , 2012 , mrsf11-1424-ss15-37
Copyright
Copyright © Materials Research Society 2012

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