S. Kirklin, James E. Saal 1, Vinay I. Hegde, C. Wolverton*
Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA
Acta Materialia 102 (2016) 125e135
Abstract
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 highthroughput 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.
