High-throughput computational search for strengthening precipitates in alloys

S. Kirklin, James E. Saal, Vinay I. Hegde, C. Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticle

42 Scopus citations

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 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.

Original languageEnglish (US)
Pages (from-to)125-135
Number of pages11
JournalActa Materialia
Volume102
DOIs
StatePublished - Jan 1 2016

Keywords

  • Alloys
  • Density functional theory (DFT)
  • High-throughput screening
  • Precipitation strengthening

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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