TY - JOUR
T1 - High-throughput computational search for strengthening precipitates in alloys
AU - Kirklin, S.
AU - Saal, James E.
AU - Hegde, Vinay I.
AU - Wolverton, C.
N1 - Funding Information:
SK and CW acknowledge support of this work via ONR STTR N00014-13-P-1056. JS was supported by the US Department of Energy, Office of Basic Energy Sciences through grant DE-FG02-98ER45721 . VH was supported by the National Science Foundation through grant DMR-1309957 .
Publisher Copyright:
© 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
PY - 2016/1/1
Y1 - 2016/1/1
N2 - The search for high-strength alloys and precipitation hardened systems has largely been accomplished through Edisonian trial and error experimentation. Here, we present a novel strategy using high-throughput computational approaches to search for promising precipitate/alloy systems. We perform density functional theory (DFT) calculations of an extremely large space of ∼200,000 potential compounds in search of effective strengthening precipitates for a variety of different alloy matrices, e.g., Fe, Al, Mg, Ni, Co, and Ti. Our search strategy involves screening phases that are likely to produce coherent precipitates (based on small lattice mismatch) and are composed of relatively common alloying elements. When combined with the Open Quantum Materials Database (OQMD), we can computationally screen for precipitates that either have a stable two-phase equilibrium with the host matrix, or are likely to precipitate as metastable phases. Our search produces (for the structure types considered) nearly all currently known high-strength precipitates in a variety of fcc, bcc, and hcp matrices, thus giving us confidence in the strategy. In addition, we predict a number of new, currently-unknown precipitate systems that should be explored experimentally as promising high-strength alloy chemistries.
AB - The search for high-strength alloys and precipitation hardened systems has largely been accomplished through Edisonian trial and error experimentation. Here, we present a novel strategy using high-throughput computational approaches to search for promising precipitate/alloy systems. We perform density functional theory (DFT) calculations of an extremely large space of ∼200,000 potential compounds in search of effective strengthening precipitates for a variety of different alloy matrices, e.g., Fe, Al, Mg, Ni, Co, and Ti. Our search strategy involves screening phases that are likely to produce coherent precipitates (based on small lattice mismatch) and are composed of relatively common alloying elements. When combined with the Open Quantum Materials Database (OQMD), we can computationally screen for precipitates that either have a stable two-phase equilibrium with the host matrix, or are likely to precipitate as metastable phases. Our search produces (for the structure types considered) nearly all currently known high-strength precipitates in a variety of fcc, bcc, and hcp matrices, thus giving us confidence in the strategy. In addition, we predict a number of new, currently-unknown precipitate systems that should be explored experimentally as promising high-strength alloy chemistries.
KW - Alloys
KW - Density functional theory (DFT)
KW - High-throughput screening
KW - Precipitation strengthening
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U2 - 10.1016/j.actamat.2015.09.016
DO - 10.1016/j.actamat.2015.09.016
M3 - Article
AN - SCOPUS:84942645267
SN - 1359-6454
VL - 102
SP - 125
EP - 135
JO - Acta Materialia
JF - Acta Materialia
ER -