Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria
Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria
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从电子结构和热力学标准中识别铼替代候选多主元合金
DOI：
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发表时间：
2019
影响因子：
2.7
通讯作者：
M. Asta
中科院分区：
文献类型：
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作者：
A. van de Walle;J. Sabisch;A. Minor;M. Asta
虽然在火箭喷嘴等快速循环高温应用中，石墨被证明是一种理想的材料，但其高昂的成本限制了其继续使用，并促使人们寻找可行的成本效益替代品。我们表明，一个简单的设计原则，权衡平均价电子数和成本的考虑证明有助于确定一个有前途的候选替代合金池：钼钌钽钨四元系统。我们演示了如何将这一图片相稳定性的计算热力学模型相结合，基于高通量从头计算，以进一步缩小搜索范围，并提供合金，保持理想的hcp晶体结构。这个热力学模型与已知的二元相图部分的比较进行了验证，并证实了实验合成和结构表征，证明从一个有前途的组合物范围内选择的多主元素六方晶系固溶体样品。
While rhenium has proven to be an ideal material in fast-cycling high-temperature applications such as rocket nozzles, its prohibitive cost limits its continued use and motivates a search for viable cost-effective substitutes. We show that a simple design principle that trades off average valence electron count and cost considerations proves helpful in identifying a promising pool of candidate substitute alloys: The Mo–Ru–Ta–W quaternary system. We demonstrate how this picture can be combined with a computational thermodynamic model of phase stability, based on high-throughput ab initio calculations, to further narrow down the search and deliver alloys that maintain rhenium’s desirable hcp crystal structure. This thermodynamic model is validated with comparisons to known binary phase diagram sections and corroborated by experimental synthesis and structural characterization demonstrating multiprinciple-element hcp solid-solution samples selected from a promising composition range.
影响因子：
0.8
作者：
T. Hammerschmidt;R. Drautz;D. Pettifor
通讯作者：
T. Hammerschmidt;R. Drautz;D. Pettifor