ABSTRACT

Despite decades of intensive rehearses, we still lack robust and physically clear methods to discover new metallic alloys with high glass-forming ability (GFA). Different empirical criteria proposed to estimate GFA have limited applicability. Here we address the impact of thermodynamic and geometric factors on GFA of Ni-Zr-Al alloys. Using the ideal associated solution model, we calculated the Gibbs energy and the mixing enthalpy of the system and compared the results with available experimental and theoretical data. The results show that the model used is a good approximation for calculating the thermodynamic properties of liquid alloys if both binary and ternary compounds are explicitly taken into account. However, we conclude that it is hardly possible to address GFA of Ni-Zr-Al alloys using only thermodynamic properties. We test a few different criteria, proposed in the literature, and show that they also fail to explain GFA in the system. Then, we propose new parameters based on Gibbs mixing energy and effective difference in atomic radii, which allows localising the composition domain corresponding to the best GFA in Ni-Zr-Al alloys. Our findings open up the prospects to develop reliable theoretical methods for discovering new metallic glasses.

摘要

尽管经过数十年的密集排练，我们仍然缺乏稳健且物理上清晰的方法来发现具有高玻璃形成能力 (GFA) 的新型金属合金。为估计建筑面积而提出的不同经验标准的适用性有限。在这里，我们讨论了热力学和几何因素对 Ni-Zr-Al 合金 GFA 的影响。使用理想的相关解模型，我们计算了系统的吉布斯能量和混合焓，并将结果与​​可用的实验和理论数据进行了比较。结果表明，如果明确考虑二元和三元化合物，则所使用的模型是计算液态合金热力学性能的良好近似。然而，我们得出的结论是，仅使用热力学特性几乎不可能解决 Ni-Zr-Al 合金的 GFA。我们测试了文献中提出的一些不同标准，并表明它们也无法解释系统中的 GFA。然后，我们基于吉布斯混合能和原子半径的有效差异提出了新参数，这允许定位与 Ni-Zr-Al 合金中最佳 GFA 相对应的成分域。我们的发现为开发用于发现新金属玻璃的可靠理论方法开辟了前景。