Species fractionation in atomic chains from mechanically stretched alloys.
Submitted version
Peer-reviewed
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Repository DOI
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Authors
da Silva Autreto, Pedro Alves
Galvao, Douglas S
Artacho, Emilio https://orcid.org/0000-0001-9357-1547
Abstract
Bettini et al (2006 Nat. Nanotechnol. 1 182-5) reported the first experimental realization of linear atomic chains (LACs) composed of different atoms (Au and Ag). The different contents of Au and Ag were observed in the chains from what was found in the bulk alloys, which raises the question of what the wire composition is, if it is in equilibrium with a bulk alloy. In this work we address the thermodynamic driving force for species fractionation in LACs under tension, and we present the density-functional theory results for Ag-Au chain alloys. A pronounced stabilization of the wires with an alternating Ag-Au sequence is observed, which could be behind the experimentally observed Au enrichment in LACs from alloys with high Ag content.
Description
Keywords
nanowires, molecular dynamics, alloys, HRTEM
Journal Title
J Phys Condens Matter
Conference Name
Journal ISSN
0953-8984
1361-648X
1361-648X
Volume Title
26
Publisher
IOP Publishing