Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-09-22 , DOI: 10.1016/j.cplett.2020.137993 Yun Zhang , Xiaojie Xu
Spinels can house a large variety of elements into the crystal structure. As a crystallographic parameter, the lattice constant, a, is highly sought in further investigations into materials properties. Experimental approaches to obtain the lattice constant are resource-intensive, and limit the exploration into non-synthesized spinels. Here, we develop the Gaussian process regression model to shed light on the relationship among ionic radii, electronegativities, and lattice constants. 167 samples with lattice constants between 8.044 and 11.660 are investigated. The model provides more accurate predictions than previous studies based on linear regressions, and statistical relationships between descriptors and the target.
中文翻译:
尖晶石化合物的机器学习晶格常数
尖晶石可以在晶体结构中容纳多种元素。作为晶体学参数,在进一步研究材料性能时,强烈要求晶格常数a。获得晶格常数的实验方法是资源密集型的,并且限制了对非合成尖晶石的探索。在这里,我们开发了高斯过程回归模型,以阐明离子半径,电负性和晶格常数之间的关系。167个样本的晶格常数在8.044之间 和11.660 被调查。与基于线性回归以及描述符和目标之间的统计关系的先前研究相比,该模型提供了更准确的预测。