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首页> 外文期刊>AIP Advances >Effect of alloying elements on the structure and mechanical properties of NbMoTaWX (X = Cr, V, Ti, Zr, and Hf) refractory high-entropy alloys
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Effect of alloying elements on the structure and mechanical properties of NbMoTaWX (X = Cr, V, Ti, Zr, and Hf) refractory high-entropy alloys

机译：合金元素对NbMotawx（X = Cr，V，Ti，Zr和HF）耐火高熵合金的影响和力学性能

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摘要

Numerous alloying elements can improve the mechanical properties of NbMoTaW refractory high-entropy alloys (RHEAs), but the relationship between the alloying of different elements and the changes in the microstructure and mechanical properties of RHEAs is ambiguous. The first principles based on density functional theory are used to calculate the lattice parameters, electronic properties, and elastic properties of NbMoTaW-based RHEAs to reveal the microstructure and mechanical properties of NbMoTaW RHEAs with alloying elements of the same period or subgroup. The melting point, lattice constant, and mass density of NbMoTaW-based RHEAs are controlled by the alloying elements such as Cr, V, Ti, Zr, and Hf. Valence electron concentration (VEC) is a key factor affecting the electronic structure and mechanical properties of NbMoTaW-based RHEAs. High VEC can improve the mechanical properties of RHEAs but reduce the ductility. Cr-alloying has a significant effect on mechanical properties of NbMoTaW RHEAs, and Ti has a significant effect on ductility. The orbital electronic interactions between the alloying elements and Nb, Mo, Ta, and W atoms shown by the density of states and electron density difference may explain the relationship between VEC and the mechanical properties of RHEAs. Our results provide the underlying insights needed to guide the design of NbMoTaW RHEAs with excellent mechanical properties.
机译：许多合金化元件可以改善NBMotaw耐火高熵合金（RHEAS）的机械性能，但不同元素的合金与RHEAS微观结构和机械性能的变化之间的关系是模糊的。基于密度泛函理论的第一个原理用于计算NbMotaw的RHEA的晶格参数，电子性质和弹性性质，以揭示NBMOTAW Rheas的微观结构和机械性能与同一时期或亚组的合金元素。 NBMoTAW基RES的熔点，晶格常数和质量密度由合金元素（如Cr，V，Ti，Zr和HF）控制。价电子浓度（VEC）是影响NBMOTAW基REAS电子结构和机械性能的关键因素。高VEC可以改善RHEA的机械性能，但减少延展性。 Cr-Holloying对NbMotaw Rheas的机械性能具有显着影响，Ti对延展性具有显着影响。由状态密度和电子密度差异所示的合金元素和Nb，Mo，Ta和W原子之间的轨道电子相互作用可以解释VEC与RHEAS的机械性能之间的关系。我们的结果提供了指导NBMOTAW RHEAS设计具有优异机械性能所需的潜在洞察力。

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