Anisotropy in elasticity, sound velocities and minimum thermal conductivity of zirconia from first-principles calculations

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• 作者：Jun Yang^a ; Muhammad Shahid^a ; Chunlei Wan^a ; Feng Jing^b ; Wei Pan^a ; ^{panw@mail.tsinghua.edu.cn" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Ceramics ; Zirconia ; Anisotropy ; First-principles calculations ; Thermal barrier coating
• 刊名：Journal of the European Ceramic Society
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：37
• 期：2
• 页码：689-695
• 全文大小：1260 K

文摘

The anisotropies of mechanics and thermodynamics properties of zirconia with three zero-pressure polymorphs were studied by using first-principles calculations. It has been shown that Young’s moduli of three phases strongly depend on directions. The sound velocities of faster mixed mode (v₊) is much larger than that of slower mixed mode (v₋) and pure transverse mode (v_t) in monoclinic phase. For both tetragonal phase and the cubic phase, most pure longitudinal mode (v_l) have the greatest sound velocity among the three acoustic modes. According to the Clarke's model, three zero-pressure polymorphs zirconia also have pronounced anisotropic minimum thermal conductivity.