医用低模量TiZr基多主元合金的设计及生物学性能筛选

Design and Biological Properties Screening of Medical Low-Modulus TiZr-Based Multi-principal Element Alloys

摘要:

采用磁控溅射共沉积法制备TiZrNbHf多主元高通量合金薄膜，通过X射线衍射仪、扫描电子显微镜、能谱分析仪和纳米压痕仪等对样品进行相结构、微观形貌和力学性能表征。通过分立生物培养池的构筑，进行各成分位点的高通量生物相容性检测。利用机器学习辅助筛选分析，为低模量合金的设计提供新范式。研究结果表明，TiZrNbHf多主元合金样品均为体心立方结构，其杨氏模量和硬度分别在15~93 GPa和1.7~4.8 GPa的范围内变化；细胞毒性测试结果显示，样品的光密度值集中在0.75~0.90的范围内，生物相容性均表现良好。利用随机森林回归模型，以Ti、Zr、Nb、Hf为输入变量，分析其对杨氏模量的影响，其中Nb影响最显著；结合拉丁超立方采样构建预测数据集，基于模型设计并计算了三种低模量合金成分，为低模量合金设计提供理论依据和数据支持。

Abstract:

TiZrNbHf multi-principal element alloy films were fabricated via magnetron sputtering co-deposition. The phase composition, microstructure, and mechanical properties of the samples were characterized using X-ray diffractometer (XRD), scanning electron microscope (SEM), energy-dispersive spectroscope (EDS), and nanoindenter. High-throughput biocompatibility screening of individual composition spots was performed through the construction of discrete biological culture wells. With the aid of machine learning-assisted screening, this work proposed a novel paradigm for designing low-modulus alloys. The results show that the TiZrNbHf multi-principal alloy samples all exhibit a body-centered cubic structure, with Young's modulus and hardness ranging from 15–93 GPa and 1.7–4.8 GPa, respectively. Cytotoxicity tests reveal that optical density values concentrate in the range of 0.75–0.90, demonstrating good biocompatibility. Using a random forest regression model with Ti, Zr, Nb, and Hf as input variables, the influence of each element on Young's modulus was analyzed, revealing that Nb has the most significant effect. By combining Latin hypercube sampling, a predictive dataset was constructed, leading to the design and calculation of three types of low-modulus alloy. This approach provides a theoretical foundation and data support for low-modulus alloy design.