Determination of Phase Transition by Principal Component Analysis Applied to Raman Spectra of Polycristalline BATIO₃ at Low and High Temperature

E.V. Mejía–Uriarte*¹, R.Y. Sato–Berrú², M. Navarrete³, O. Kolokoltsev⁴, J. M. Saniger⁵

^1,4 Laboratorio de Fotónica de Microondas, Centro de Ciencias Aplicadas y Desarrollo Tecnológico, UNAM, A.P. 70–186, C.P. 04510, México D.F., México* elsi.mejia@ccadet.unam.mx

^2,5 Laboratorio de sensores y nanotecnología, Centro de Ciencias Aplicadas y Desarrollo Tecnológico, UNAM, A.P. 70–186, C.P. 04510, México D.F., México

³ Instituto de Ingeniería, Edif. 12 Bernardo Quintana, UNAM, CP 04510, CU, México D.F., México

ABSTRACT

This work describes the principal component analysis (PCA) applied to Raman spectra of polycrystalline BaTiO₃ as a function of temperature. During each experiment the samples was continuously heated and the Raman spectrum was registered every 0.5 °C at a rate of 0.1 °C min–1. This procedure is applied on samples BaTiO₃ compact powder to obtain their thermal behavior from –190 °C to 230 °C. The PCA method was able to distinguish spectral features to determine the phase transition temperature and the whole thermal history including the structural phase transition from rhombohedra to orthorhombic at –100 °C, orthorhombic to tetragonal at –5 °C and tetragonal to cubic at 121 °C.

Keywords: Phase transitions, BaTiO3, principal component analysis.

RESUMEN

Este trabajo describe el análisis de las componentes principales (PCA) aplicados a los espectros Raman del BaTiO₃ como función de la temperatura. Durante el experimento las muestras fueron calentadas continuamente y los espectros Raman fueron registrados cada 0.5 °C a una razón de 0.1 °C por minuto. Este procedimiento es aplicado para muestras de polvo compacto de BaTiO₃ para obtener su comportamiento térmico de –190 °C a 230 °C. La técnica del PCA fue capaz de distinguir características espectrales para determinar la temperatura de la transición de fase y la historia térmica completa, incluyendo las transiciones de fase estructural: romboédrica a ortorrómbica at –100 °C, ortorrómbica a tetragonal at –5°C y tetragonal a cúbica at 121 °C.

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Acknowledgements

This work is supported by NanoRed CONACYT grants No. 124580 and 124680. The authors would also like to thank PAPIIT (IN107509).