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arXiv · 1710.06983

Design of high-strength refractory complex solid-solution alloys

Prashant Singh·Aayush Sharma·Andrei V. Smirnov·Mouhamad S. Diallo·Pratik K. Ray·Ganesh Balasubramanian·Duane D. Johnson
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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 5-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-principles data. We predict complex solid-solution alloys of improved stability with greatly enhanced modulus of elasticity ($3\times$ at 300 K) over near-equiatomic cases, as validated experimentally, and with higher moduli above 500~K over commercial alloys ($2.3\times$ at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.

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Prashant Singh, Aayush Sharma, Andrei V. Smirnov, Mouhamad S. Diallo, Pratik K. Ray, Ganesh Balasubramanian, Duane D. Johnson. 2017-10-19. Design of high-strength refractory complex solid-solution alloys. https://doi.org/10.1038/s41524-018-0072-0

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