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Dissertation/Thesis Abstract

First-Principles Study on Thermal Properties of ABO3 Perovskites for High Temperature Applications
by Appleton, Robert, M.S., California State University, Los Angeles, 2020, 34; 28086715
Abstract (Summary)

The family of ABO3 perovskites forms an important class of materials with scientific value in several technological applications. Understanding the thermal properties of these materials helps determine different high-temperature applications such as thermal barrier coatings and thermoelectric devices. In this work, the thermal properties of the perovskites BaHfO3, BaSnO3, BaZrO3 and KTaO3 are studied using first-principles calculations. Each crystal was confirmed to be stable by phonon dispersion, and then the lattice contribution to thermal conductivity was calculated for each. BaZrO3 was found to have the lowest thermal conductivity of 5.291 Wm−1K−1 at 300 K and decreases to 1.092 W m−1K−1at 1500 K. BaHfO3 was found to have a thermal conductivity of 8.422 W m−1K−1 at 300 K and decreases to 1.728W m−1K−1 at 1500 K. BaSnO3 was found to have a thermal conductivity of 6.433 Wm−1K−1 at 300 K and decreases to 1.334 W m−1K−1 at 1500 K. KTaO3 was found to have a thermal conductivity of 17.793 W m−1K−1 at 300 K and decreases to 3.649W m−1K−1 at 1500 K. These results are quite comparable to experimental results at low temperature, however, are seriously underestimated at high temperatures

Indexing (document details)
Advisor: Jishi, Radi
Commitee: Rodriguez, Jose, Bernal, Oscar
School: California State University, Los Angeles
Department: Physics and Astronomy
School Location: United States -- California
Source: MAI 82/4(E), Masters Abstracts International
Subjects: Physics, Materials science, High Temperature Physics, Thermodynamics
Keywords: Density Functional Theory, First-principles, Perovskites, Phonons, Thermal Properties
Publication Number: 28086715
ISBN: 9798684654688
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