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Title: Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals

Abstract

There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction that grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1411231
Report Number(s):
[SAND-2017-12338J]
[Journal ID: ISSN 0022-2461; PII: 1706; TRN: US1800203]
Grant/Contract Number:  
[AC04-94AL85000]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Science
Additional Journal Information:
[ Journal Volume: 53; Journal Issue: 4]; Journal ID: ISSN 0022-2461
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; grain boundaries; Pt; Au; nanocrystalline materials

Citation Formats

O’Brien, C. J., Barr, C. M., Price, P. M., Hattar, K., and Foiles, S. M. Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals. United States: N. p., 2017. Web. doi:10.1007/s10853-017-1706-1.
O’Brien, C. J., Barr, C. M., Price, P. M., Hattar, K., & Foiles, S. M. Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals. United States. doi:10.1007/s10853-017-1706-1.
O’Brien, C. J., Barr, C. M., Price, P. M., Hattar, K., and Foiles, S. M. Tue . "Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals". United States. doi:10.1007/s10853-017-1706-1. https://www.osti.gov/servlets/purl/1411231.
@article{osti_1411231,
title = {Grain boundary phase transformations in PtAu and relevance to thermal stabilization of bulk nanocrystalline metals},
author = {O’Brien, C. J. and Barr, C. M. and Price, P. M. and Hattar, K. and Foiles, S. M.},
abstractNote = {There has recently been a great deal of interest in employing immiscible solutes to stabilize nanocrystalline microstructures. Existing modeling efforts largely rely on mesoscale Monte Carlo approaches that employ a simplified model of the microstructure and result in highly homogeneous segregation to grain boundaries. However, there is ample evidence from experimental and modeling studies that demonstrates segregation to grain boundaries is highly non-uniform and sensitive to boundary character. This work employs a realistic nanocrystalline microstructure with experimentally relevant global solute concentrations to illustrate inhomogeneous boundary segregation. Furthermore, experiments quantifying segregation in thin films are reported that corroborate the prediction that grain boundary segregation is highly inhomogeneous. In addition to grain boundary structure modifying the degree of segregation, the existence of a phase transformation between low and high solute content grain boundaries is predicted. In order to conduct this study, new embedded atom method interatomic potentials are developed for Pt, Au, and the PtAu binary alloy.},
doi = {10.1007/s10853-017-1706-1},
journal = {Journal of Materials Science},
number = [4],
volume = [53],
place = {United States},
year = {2017},
month = {10}
}

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