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{
"creator" "Ellad Tadmor"
"content-origin" "NIST IPRP (https://www.ctcms.nist.gov/potentials/Pt.html#Au-Pt)"
"contributor-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
"description" "EAM potential for the Pt-Au system developed by O'Brien et al. (2018). 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. 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" "10.25950/a57b36d8"
"domain" "openkim.org"
"extended-id" "EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000"
"kim-api-version" "2.0"
"maintainer-id" "360c0aed-48ce-45f6-ba13-337f12a531e8"
"model-driver" "EAM_Dynamo__MD_120291908751_005"
"potential-type" "eam"
"publication-year" "2018"
"source-citations" [
{
"author" "O'Brien, C. J. and Barr, C. M. and Price, P. M. and Hattar, K. and Foiles, S. M."
"doi" "10.1007/s10853-017-1706-1"
"journal" "Journal of Materials Science"
"month" "feb"
"number" "4"
"pages" "2911--2927"
"recordkey" "MO_946831081299_000a"
"recordprimary" "recordprimary"
"recordtype" "article"
"title" "Grain boundary phase transformations in {PtAu} and relevance to thermal stabilization of bulk nanocrystalline metals"
"volume" "53"
"year" "2018"
}
]
"species" [
"Pt"
"Au"
]
"title" "EAM potential (LAMMPS cubic hermite tabulation) for the Pt-Au system developed by O'Brien et al. (2018) v000"
}
|
