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中国物理学会期刊

基于材料组分信息的高居里温度铁磁材料预测

CSTR: 32037.14.aps.72.20230382

Prediction of ferromagnetic materials with high Curie temperature based on material composition information

CSTR: 32037.14.aps.72.20230382
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  • 寻找具有高居里温度的铁磁材料是凝聚态物理的热点问题. 本文建立了有效的基于材料组分信息的居里温度机器学习模型, 并预测了多种高居里温度铁磁材料. 基于收集到的1568个铁磁材料数据, 并以铁磁材料的组分信息作为描述符, 通过超参数优化和十折交叉验证, 构建了支持向量回归、核岭回归、随机森林及极端随机树四种高效的机器学习模型. 这其中, 极端随机树模型具有最好的预测性能, 其交叉验证R2评分可达81.48%. 同时, 还应用极端随机树模型对Materials Project数据库36949种铁磁材料进行了预测, 发现了338个居里温度大于600 K的铁磁材料. 本文提出的方法可以为获取具有高居里温度的铁磁材料提供有价值的帮助, 加快铁磁材料设计的过程.

     

    The search for ferromagnetic materials with high Curie temperature (Tc) is a hot issue in condensed matter physics. In this work, an effective machine learning model of Curie temperature based on material component information is established to predict a variety of ferromagnetic materials with high Curie temperature. Based on the collected data of 1568 ferromagnetic materials, and taking the component information of ferromagnetic materials as descriptors, in this work four efficient machine learning models are constructed, namely support vector regression, kernel ridge regression, random forest and extremely randomized trees, through hyperparameter optimization and ten-break cross-validation. Of them, extremely randomized tree model has the best prediction performance, and its cross-validation R2 score can reach 81.48%. At the same time, the extremely randomized tree model is also used to predict 36949 materials in the materials project database, and 338 ferromagnetic materials with Tc greater than 600 K are found in this work. The method proposed in this paper can help obtain ferromagnetic materials with high Curie temperature and accelerate the process of ferromagnetic material design.

     

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