Journal of Inorganic Materials, Volume. 37, Issue 12, 1321(2022)
Curie Temperature Prediction of BiFeO3-PbTiO3-BaTiO3 Solid Solution Based on Machine Learning
Figures & Tables(10)
. RMSE and MaxAE of μ and μ*A/B varied with dimension under different operation modes
. RMSE and MaxAE of two descriptors (a) and three descriptors (b) as a function of dimension
. Effects of the changes of descriptor and model dimension on the RMSE and MaxAE
. Experimental Tc and prediction Tc for training set (black square) and test set (red circle)
Table 1. Basic descriptor and related physical meaning
View tableView in ArticleTable 1. Basic descriptor and related physical meaning
Feature Name Physical attributes μ Reduced mass Reduced mass of atoms A/B Ionic radius Shannon ion radius A/B_C Covalent radius The covalent bond radius of an atom A/B_E Electronegativity Electronegativity of atoms A/B_NV NValence The number of electrons of unfilled orbitals A/B_NU NUfilled The number of electrons of unfilled orbitals A/B_S Space group numbering The serial number of the element's space group in the space group table Ti,Fe,Ba,Pb,Bi Element content Element content ratio of metal ions
Table 2. The test sets after adjusting descriptor parameters
View tableView in ArticleTable 2. The test sets after adjusting descriptor parameters
Sample Tc/℃ (y) μʹ (x1) A/Bʹ (x2) A/B_NU (x3) Ba (x4) Pb (x5) Bi (x6) Bi0.62Pb0.23Ba0.15Fe0.62Ti0.38O3 547 0.2821 0.3882 0.5036 0.0750 0.1150 0.3100 Bi0.6Pb0.25Ba0.15Fe0.6Ti0.4O3 540 0.2690 0.4606 0.5000 0.0750 0.1250 0.3000 Bi0.54Pb0.31Ba0.15Fe0.54Ti0.46O3 502 0.2295 0.6789 0.4897 0.0750 0.1550 0.2700
Table 3. Results of external verification set
View tableView in ArticleTable 3. Results of external verification set
Sample Experim- ental Tc/℃ Predi- ction Tc/℃ Abso- lute error/℃ Rela- tive- error/% Bi0.62Pb0.23Ba0.15Fe0.62Ti0.38O3 547 544.91 2.09 0.38 Bi0.6Pb0.25Ba0.15Fe0.6Ti0.4O3 540 536.12 3.88 0.72 Bi0.54Pb0.31Ba0.15Fe0.54Ti0.46O3 502 492.52 9.48 1.89
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Zhixiang JIAO, Fanhao JIA, Yongchen WANG, Jianguo CHEN, Wei REN, Jinrong CHENG. Curie Temperature Prediction of BiFeO3-PbTiO3-BaTiO3 Solid Solution Based on Machine Learning[J]. Journal of Inorganic Materials, 2022, 37(12): 1321
Paper Information
Category: EDITORIAL
Received: Feb. 17, 2022
Accepted: --
Published Online: Jan. 12, 2023
The Author Email: Zhixiang JIAO (jzxxxzj@163.com)
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