首页> 外文会议>TMS annual meeting exhibition >Comparative studies of the ground state properties for Nb_(25)Mo_(25)Ta_(25)W_(25)and V_(20)Nb_(20)Mo_(20)Ta_(20)W_(20)
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Comparative studies of the ground state properties for Nb_(25)Mo_(25)Ta_(25)W_(25)and V_(20)Nb_(20)Mo_(20)Ta_(20)W_(20)

机译:Nb_(25)Mo_(25)Ta_(25)W_(25)和V_(20)Nb_(20)Mo_(20)Ta_(20)W_(20)的基态性质的比较研究

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摘要

Refractory metal high entropy alloys are potential candidates for industrial applications in high temperature and corrosive environment. Comparative studies of Nb_(25)Mo_(25)Ta_(25)W_(25)and V_(20)Nb_(20)Mo_(20)Ta_(20)W_(20)alloys are performed using first-principles calculations. Ground state structures, bulk modulus, and charge density are calculated using first principles density functional theory method. The results from ab initio calculations were compared with available experimental data. The effect of alloying on structural and elastic properties of HEAs was discussed.
机译:难熔金属高熵合金是高温和腐蚀性环境下工业应用的潜在候选者。使用第一性原理计算对Nb_(25)Mo_(25)Ta_(25)W_(25)和V_(20)Nb_(20)Mo_(20)Ta_(20)W_(20)合金进行比较研究。使用第一原理密度泛函理论方法计算基态结构,体积模量和电荷密度。从头算的结果与可用的实验数据进行了比较。讨论了合金化对HEA的结构和弹性性能的影响。

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