Особливості спектрів інфрачервоного відбивання матеріалів на основі ZrO2 з різною кристалічною будовою

• Дата: 2026
• Автори: Khomenkov, D.V., Melnichuk, L.Yu., Melnichuk, O.V.
• Формат: Стаття
• Мова: Англійська; Українська
• Опубліковано: Publishing house "Academperiodika" 2026
• Теми: ZrO2; кристалiчна структура; коливальнi спектри; iнфрачервона спектроскопiя вiдбивання; моделювання
• Онлайн доступ: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2023876
• Назва журналу: Ukrainian Journal of Physics

The application of infrared reflectance (IRR) spectroscopy to identify crystalline phases in ZrO2-based materials has been demonstrated. Experimental spectra of powders and ceramics with different structures are presented, and theoretical models are proposed for approximating the IRR spectra on the basis of the frequency dependence of the dielectric permittivity described by the Helmholtz–Kettler formula. Calculations were performed using the Kramers–Kronig relations. Models with one, five, and seven oscillators were used to describe the cubic, tetragonal, and monoclinic ZrO2 phases, respectively. Simulations were performed while taking the phonon damping coefficients into account. The results obtained showed a pronounced reflectance minimum in the high-frequency spectral interval. Its spectral position corresponds to the highfrequency edge of the “residual-ray band”, which is specific to different phases. This minimum appears in the interval of 710–720 cm−1 for cubic ZrO2, 790–800 cm−1 for tetragonal ZrO2, and 820–840 cm−1 for monoclinic ZrO2. It was shown that phonon damping coefficients affect the shape of the IRR spectrum, but have only a minor effect on the spectral position of the high-frequency minimum. This circumstance, together with an analysis of the spectral shape, can serve as a reliable spectral marker for the identification of crystalline phases. Fitting the experimental spectra made it possible to evaluate the static and high-frequency dielectric constants, the frequencies of transverse and longitudinal optical phonons, and the corresponding damping coefficients for ZrO2-based powders and ceramics with various crystal structures.