Design of high-strength refractory complex solid-solution alloys

TL;DR

This paper presents a computational framework for designing refractory complex solid-solution alloys with enhanced mechanical properties and stability, validated by experiments and advanced electronic-structure calculations.

Contribution

It introduces a multi-dimensional design approach combining electronic-structure methods and molecular dynamics to identify alloys with superior properties.

Findings

Achieved 3x increase in elastic modulus at 300 K

Predicted higher moduli above 500 K compared to commercial alloys

Validated predictions with experimental data

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.