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.
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Acknowledgments
We acknowledge the financial support from Chemical Sciences Research Programs, Office of Basic Energy Sciences, U.S. Department of Energy (Grant no. DE-FG02-11ER16225) and the EERE program of the U.S. Department of Energy (Grant no. DE-AC02-06CH11357). Large-scale DFT computations were carried out at the Center for Simulation and Modeling (SAM) of the University of Pittsburgh.
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Datta, A., Duan, Z. & Wang, G. Influence of Surface Segregation on the Mechanical Property of Metallic Alloy Nanowires. MRS Online Proceedings Library 1424, 127–132 (2012). https://doi.org/10.1557/opl.2012.679
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DOI: https://doi.org/10.1557/opl.2012.679