High-entropy alloys (HEAs) have attracted great attention due to their many unique properties and potential applications. The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood. We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding, and predict HEA properties based on the use of the quantum mechanical metrics, the total bond order density (TBOD) and the partial bond order density (PBOD). Application to 13 biocompatible multicomponent HEAs yields many new and insightful results, including the inadequacy of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with experiment data, modeling porosity to reduce Young’s modulus. This work outlines a road map for the rational design of HEAs for biomedical applications.

高熵合金（HEA）由于其许多独特的性能和潜在的应用而备受关注。在这种独特的复杂多组分合金类别中，原子间相互作用的性质尚未得到充分开发或理解。我们报告了一种理论建模技术，可以对其电子结构和原子间键合进行深入分析，并根据量子力学指标，总键序密度（TBOD）和部分键序密度（PBOD）的使用预测HEA性能）。在13种生物相容性多组分HEA中的应用产生了许多新颖而有见地的结果，包括使用价电子数不足，对大晶格畸变进行量化，利用实验数据验证机械性能，对孔隙率进行建模以降低杨氏模量。