1.
da Silva Autreto, Pedro Alves; Galvao, Douglas S; Artacho, Emilio
Species fractionation in atomic chains from mechanically stretched alloys Journal Article
In: Journal of Physics: Condensed Matter, vol. 26, no. 43, pp. 435304, 2014.
@article{da2014species,
title = {Species fractionation in atomic chains from mechanically stretched alloys},
author = {da Silva Autreto, Pedro Alves and Galvao, Douglas S and Artacho, Emilio},
url = {http://iopscience.iop.org/0953-8984/26/43/435304},
year = {2014},
date = {2014-01-01},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
number = {43},
pages = {435304},
publisher = {IOP Publishing},
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.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
2014
1.
da Silva Autreto, Pedro Alves; Galvao, Douglas S; Artacho, Emilio
Species fractionation in atomic chains from mechanically stretched alloys Journal Article
In: Journal of Physics: Condensed Matter, vol. 26, no. 43, pp. 435304, 2014.
Abstract | Links | BibTeX | Tags: ab initio, alloys, nanowires
@article{da2014species,
title = {Species fractionation in atomic chains from mechanically stretched alloys},
author = {da Silva Autreto, Pedro Alves and Galvao, Douglas S and Artacho, Emilio},
url = {http://iopscience.iop.org/0953-8984/26/43/435304},
year = {2014},
date = {2014-01-01},
journal = {Journal of Physics: Condensed Matter},
volume = {26},
number = {43},
pages = {435304},
publisher = {IOP Publishing},
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.},
keywords = {ab initio, alloys, nanowires},
pubstate = {published},
tppubtype = {article}
}
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.
