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 (3× at 300 K) over near-equiatomic cases, as validated experimentally, and with higher moduli above 500 K over commercial alloys (2.3× at 2000 K). We also show that optimal complex solid-solution alloys are not described well by classical potentials due to critical electronic effects.

镍基高温合金和含钼的近等原子高熵合金以更高的温度强度和耐腐蚀性而著称。然而，复杂的固溶合金提供了巨大的设计空间，可以在熵稍有降低的情况下优化最佳性能。对于难熔的Mo-W-Ta-Ti-Zr，我们通过相干势近似展示KKR电子结构方法，以识别具有改进的机械性能以及必要的整体（形成焓）和局部（短程）五维设计空间的合金。顺序）稳定性。变形是通过经典的分子动力学模拟进行建模的，并通过我们的第一性原理数据进行了验证。我们通过实验验证了在近等原子情况下稳定性提高，弹性模量大大提高（在300 K时为3倍）的复杂固溶合金，并具有高于商品合金500 K的更高模量（2000 K时为2.3倍）。我们还表明，由于关键的电子效应，经典势不能很好地描述最佳的复杂固溶合金。