doi:10.1016/j.jeurceramsoc.2007.02.212
Copyright © 2007 Elsevier B.V. All rights reserved.
Prediction of the functional properties of ceramic materials from composition using artificial neural networks
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D.J. Scotta, P.V. Coveneya,
,
, J.A. Kilnerb, J.C.H. Rossinyb and N.Mc N. Alfordb
aCentre for Computational Science, Department of Chemistry, University College London, Christopher Ingold Laboratories, 20 Gordon Street, London WC1H 0AJ, United Kingdom
bDepartment of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom
Received 7 October 2006;
revised 19 February 2007;
accepted 23 February 2007.
Available online 20 April 2007.
Abstract
We describe the development of artificial neural networks (ANN) for the prediction of the properties of ceramic materials. The ceramics studied here include polycrystalline, inorganic, non-metallic materials and are investigated on the basis of their dielectric and ionic properties. Dielectric materials are of interest in telecommunication applications, where they are used in tuning and filtering equipment. Ionic and mixed conductors are the subjects of a concerted effort in the search for new materials that can be incorporated into efficient, clean electrochemical devices of interest in energy production and greenhouse gas reduction applications. Multi-layer perceptron ANNs are trained using the back-propagation algorithm and utilise data obtained from the literature to learn composition–property relationships between the inputs and outputs of the system. The trained networks use compositional information to predict the relative permittivity and oxygen diffusion properties of ceramic materials. The results show that ANNs are able to produce accurate predictions of the properties of these ceramic materials, which can be used to develop materials suitable for use in telecommunication and energy production applications.
Keywords: Dielectric properties; Ionic conductivity; Perovskites; Functional applications; Neural networks
Fig. 1. The performance of the back-propagation MLP neural network used to predict the permittivity of the test dataset from the full dielectric dataset. This plot illustrates the performance of the second dataset combination in the cross-validation analysis (see Table 1). An ideal straight line with intercept 0 and slope 1 is also shown. The RRS error of the predictions is 0.61.
Fig. 2. The performance of the back-propagation MLP neural network used to predict the permittivity of the test dataset from the optimised dielectric dataset. This plot illustrates the performance of the first dataset in the cross-validation analysis (see Table 3). An ideal straight line is shown as in the previous figure. The RRS error between experimental and predicted data is 0.63 (dimensionless).
Fig. 3. The performance of the back-propagation MLP neural network used to predict the diffusion coefficient (cm2 s−1) of the test dataset from the ion-diffusion dataset. The RMS error between experimental and predicted data is 0.34 (dimensionless, since the network is trained using the logarithm of the diffusion data).
Table 1.
The performance of the back-propagation MLP neural network used to predict the data within the test datasets taken from the dielectric dataset

Repeated cross-validation analysis was used to obtain these results and the mean and standard deviation are also given.
Table 2.
The performance of the back-propagation MLP neural network used to predict the data within the test datasets taken from the dielectric dataset, including ionic radii as input variables

Repeated cross-validation analysis was used to obtain these results and the mean and standard deviation are also given. Comparison with the data reported in Table 1 shows that inclusion of ionic radius has no effect on the quality of predictions.
Table 3.
The performance of the back-propagation MLP neural network used to predict the data within the test datasets taken from the optimised dielectric data

Repeated cross-validation analysis was used to obtain these results and the mean and standard deviation are also given.
Table 4.
The performance of the back-propagation MLP neural network used to predict the data within the test datasets taken from the optimised dielectric dataset, including ionic radii as input variables

Repeated cross-validation analysis was used to obtain these results and the mean and standard deviation are also given.
Table 5.
The performance of the back-propagation ANN on the ion-diffusion dataset

Repeated cross-validation analysis was used to obtain these results and the mean and standard deviation are also given.

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