Microstructural stability of copper with antimony dopants at grain boundaries: Experiments and molecular dynamics simulations

Rahul K. Rajgarhia; Ashok Saxena; Douglas E. Spearot; K. Ted Hartwig; Karren L. More; Edward A. Kenik; Harry Meyer

doi:10.1007/s10853-010-4764-1

Microstructural stability of copper with antimony dopants at grain boundaries: Experiments and molecular dynamics simulations

Rahul K. Rajgarhia, Ashok Saxena, Douglas E. Spearot, K. Ted Hartwig, Karren L. More, Edward A. Kenik, Harry Meyer

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

Abstract

This study presents evidence that the microstructural stability of fine-grained and nanocrystalline Cu is improved by alloying with Sb. Experimentally, Cu_100-x Sb _x alloys are cast in three compositions (Cu-0.0, 0.2, and 0.5 at.%Sb) and extruded into fine-grained form (with average grain diameter of 350 nm) by equal channel angular extrusion. Alloying the Cu specimens with Sb causes an increase in the temperature associated with microstructural evolution to 400 °C, compared to 250 °C for pure Cu. This is verified by measurements of microhardness, ultimate tensile strength, and grain size using transmission electron microscopy. Complementary molecular dynamics (MD) simulations are performed on nanocrystalline Cu-Sb alloy models (with average grain diameter of 10 nm). MD simulations show fundamentally that Sb atoms placed at random sites along the grain boundaries can stabilize the nanocrystalline Cu microstructure during an accelerated annealing process.

Original language	English
Pages (from-to)	6707-6718
Number of pages	12
Journal	Journal of Materials Science
Volume	45
Issue number	24
DOIs	https://doi.org/10.1007/s10853-010-4764-1
State	Published - Dec 2010

Funding

Acknowledgements Funding for this work was provided by the Irma and Raymond Giffels’ Endowed Chair in Engineering at the University of Arkansas. DES appreciates additional support from Oak Ridge Associated Universities via the Ralph E. Powe Junior Faculty Enhancement Award. Molecular dynamics simulations were performed on ‘‘Star of Arkansas’’, funding for which was provided in part by the National Science Foundation under Grant MRI #072265. Support from the Department of Energy for conducting the TEM, OIM and Auger Spectroscopy analysis at the SHaRE User Facility at the Oak Ridge National Laboratory is acknowledged. TEM, OIM and Auger Electron Spectroscopy analysis were performed at the Oak Ridge National Laboratory SHaRE User Facility that is sponsored by the Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy. Support from the Texas Engineering Experiment Station for ECAE processing is gratefully acknowledged.

Funders	Funder number
National Science Foundation	MRI #072265, 0918970
U.S. Department of Energy
Basic Energy Sciences
Oak Ridge Associated Universities

Access to Document

10.1007/s10853-010-4764-1

Cite this

@article{beca2856eded4b0393b04c5f6e7a7dc4,

title = "Microstructural stability of copper with antimony dopants at grain boundaries: Experiments and molecular dynamics simulations",

abstract = "This study presents evidence that the microstructural stability of fine-grained and nanocrystalline Cu is improved by alloying with Sb. Experimentally, Cu100-x Sb x alloys are cast in three compositions (Cu-0.0, 0.2, and 0.5 at.%Sb) and extruded into fine-grained form (with average grain diameter of 350 nm) by equal channel angular extrusion. Alloying the Cu specimens with Sb causes an increase in the temperature associated with microstructural evolution to 400 °C, compared to 250 °C for pure Cu. This is verified by measurements of microhardness, ultimate tensile strength, and grain size using transmission electron microscopy. Complementary molecular dynamics (MD) simulations are performed on nanocrystalline Cu-Sb alloy models (with average grain diameter of 10 nm). MD simulations show fundamentally that Sb atoms placed at random sites along the grain boundaries can stabilize the nanocrystalline Cu microstructure during an accelerated annealing process.",

author = "Rajgarhia, {Rahul K.} and Ashok Saxena and Spearot, {Douglas E.} and Hartwig, {K. Ted} and More, {Karren L.} and Kenik, {Edward A.} and Harry Meyer",

year = "2010",

month = dec,

doi = "10.1007/s10853-010-4764-1",

language = "English",

volume = "45",

pages = "6707--6718",

journal = "Journal of Materials Science",

issn = "0022-2461",

publisher = "Springer",

number = "24",

}

TY - JOUR

T1 - Microstructural stability of copper with antimony dopants at grain boundaries

T2 - Experiments and molecular dynamics simulations

AU - Rajgarhia, Rahul K.

AU - Saxena, Ashok

AU - Spearot, Douglas E.

AU - Hartwig, K. Ted

AU - More, Karren L.

AU - Kenik, Edward A.

AU - Meyer, Harry

PY - 2010/12

Y1 - 2010/12

N2 - This study presents evidence that the microstructural stability of fine-grained and nanocrystalline Cu is improved by alloying with Sb. Experimentally, Cu100-x Sb x alloys are cast in three compositions (Cu-0.0, 0.2, and 0.5 at.%Sb) and extruded into fine-grained form (with average grain diameter of 350 nm) by equal channel angular extrusion. Alloying the Cu specimens with Sb causes an increase in the temperature associated with microstructural evolution to 400 °C, compared to 250 °C for pure Cu. This is verified by measurements of microhardness, ultimate tensile strength, and grain size using transmission electron microscopy. Complementary molecular dynamics (MD) simulations are performed on nanocrystalline Cu-Sb alloy models (with average grain diameter of 10 nm). MD simulations show fundamentally that Sb atoms placed at random sites along the grain boundaries can stabilize the nanocrystalline Cu microstructure during an accelerated annealing process.

AB - This study presents evidence that the microstructural stability of fine-grained and nanocrystalline Cu is improved by alloying with Sb. Experimentally, Cu100-x Sb x alloys are cast in three compositions (Cu-0.0, 0.2, and 0.5 at.%Sb) and extruded into fine-grained form (with average grain diameter of 350 nm) by equal channel angular extrusion. Alloying the Cu specimens with Sb causes an increase in the temperature associated with microstructural evolution to 400 °C, compared to 250 °C for pure Cu. This is verified by measurements of microhardness, ultimate tensile strength, and grain size using transmission electron microscopy. Complementary molecular dynamics (MD) simulations are performed on nanocrystalline Cu-Sb alloy models (with average grain diameter of 10 nm). MD simulations show fundamentally that Sb atoms placed at random sites along the grain boundaries can stabilize the nanocrystalline Cu microstructure during an accelerated annealing process.

UR - http://www.scopus.com/inward/record.url?scp=78149465198&partnerID=8YFLogxK

U2 - 10.1007/s10853-010-4764-1

DO - 10.1007/s10853-010-4764-1

M3 - Article

AN - SCOPUS:78149465198

SN - 0022-2461

VL - 45

SP - 6707

EP - 6718

JO - Journal of Materials Science

JF - Journal of Materials Science

IS - 24

ER -

Microstructural stability of copper with antimony dopants at grain boundaries: Experiments and molecular dynamics simulations

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this