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Derivation of unit cell volume, and lattice parameter of cubic high entropy alloys from volume size factors
Intermetallics ( IF 4.4 ) Pub Date : 2021-07-31 , DOI: 10.1016/j.intermet.2021.107299
J. Coreño Alonso 1 , O. Coreño Alonso 1
Affiliation  

An equation has been derived to predict unit cell volume of high entropy alloys, HEA's, by two different methods. In the first method, a HEA is considered as a mixture of solid solutions. Based on an equation previously reported to calculate unit cell volume of intermetallic compounds, an expression to calculate unit cell volume of HEA's was obtained. In the second method, a HEA is modeled as a mixture of solute element atoms surrounded by different environments. Using the effective volume of solute atoms in these environments, the unit cell volume of a HEA was derived. Both treatments led to the same equation. For cubic HEA's lattice parameters were calculated. The predicted lattice parameters were compared with those reported for 79 HEA's. Lattice parameters were also calculated using the equivalent of Vegard's law for these alloys. Average errors were 0.64%, and 0.53% when Vegard's law, and the equation derived in this work were used, respectively. Although these average errors seem acceptable, they were as high as 4.27%, and 4.70% when Vegard's law, and the equation proposed are applied, respectively. The roles on error, of method to determine chemical composition, method to measure lattice parameter, and type of elements present on the alloy were examined.



中文翻译:

从体积尺寸因子推导立方高熵合金的晶胞体积和晶格参数

已经通过两种不同的方法推导出了一个方程来预测高熵合金 HEA 的晶胞体积。在第一种方法中,HEA 被视为固溶体的混合物。根据先前报道的计算金属间化合物晶胞体积的方程,获得了计算 HEA 晶胞体积的表达式。在第二种方法中,HEA 被建模为被不同环境包围的溶质元素原子的混合物。使用这些环境中溶质原子的有效体积,可以推导出 HEA 的晶胞体积。两种处理都导致相同的等式。计算立方HEA的晶格参数。将预测的晶格参数与 79 个 HEA 报告的参数进行比较。还使用等效的 Vegard' 计算晶格参数 这些合金的定律。平均误差分别为 0.64% 和 0.53%,当使用 Vegard 定律和本文导出的方程时。尽管这些平均误差看起来是可以接受的,但在应用 Vegard 定律和提出的方程时,它们分别高达 4.27% 和 4.70%。检查了误差、确定化学成分的方法、测量晶格参数的方法以及合金中存在的元素类型的作用。

更新日期:2021-08-01
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