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Machine learning lattice constants for spinel compounds
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 Å and 11.660 Å 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之间一种 和11.660 一种被调查。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。

更新日期:2020-09-28
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