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 ...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.展开更多
Correction to:npj Computational Materials https://doi.org/10.1038/s41524-018-0072-0,Published online 28 March 2018 The caption of Fig.6 and the main text contained an error in the chemical formula of the“(Mo_(z)W_(1−...Correction to:npj Computational Materials https://doi.org/10.1038/s41524-018-0072-0,Published online 28 March 2018 The caption of Fig.6 and the main text contained an error in the chemical formula of the“(Mo_(z)W_(1−z))_(0.85)Ta_(0.10)(TiZr)_(0.05)”alloy;it has now been corrected to“(Mo_(1−z)W_(z))_(0.85)Ta_(0.10)(TiZr)_(0.05)”.Figure 5 also contained an erroneous text box,which has now been removed.This has now been corrected in both the PDF and HTML version of this article.展开更多
文摘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.
文摘Correction to:npj Computational Materials https://doi.org/10.1038/s41524-018-0072-0,Published online 28 March 2018 The caption of Fig.6 and the main text contained an error in the chemical formula of the“(Mo_(z)W_(1−z))_(0.85)Ta_(0.10)(TiZr)_(0.05)”alloy;it has now been corrected to“(Mo_(1−z)W_(z))_(0.85)Ta_(0.10)(TiZr)_(0.05)”.Figure 5 also contained an erroneous text box,which has now been removed.This has now been corrected in both the PDF and HTML version of this article.
