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Design of high-strength refractory complex solid-solution alloys

TitleDesign of high-strength refractory complex solid-solution alloys
Publication TypeJournal Article
Year of Publication2018
AuthorsSingh, P, Sharma, A, Smirnov, AV, Diallo, MS, Ray, PK, Balasubramanian, G, Johnson, DD
JournalNpj Computational Materials
Volume4
Pagination8
Date Published03
Type of ArticleArticle
ISBN Number2057-3960
Accession NumberWOS:000428500400001
Keywordsapproximation, chemistry, coherent-potential, density-functional theory, electronic-structure, high-entropy alloy, Materials Science, metallic alloys, Microstructure, molecular-dynamics, ni-zn system, plasticity, range
Abstract

Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly reduced entropy. For refractory Mo-W-Ta-Ti-Zr, we showcase KKR electronic structure methods via the coherent-potential approximation to identify alloys over five-dimensional design space with improved mechanical properties and necessary global (formation enthalpy) and local (short-range order) stability. Deformation is modeled with classical molecular dynamic simulations, validated from our first-principle data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity (3x at 300 K) over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3x at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.

DOI10.1038/s41524-018-0072-0
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Mapping and Manipulating

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High Temperature Alloys