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钙钛矿（CaTiO₃）晶格的杨氏模量与单位晶胞、超晶胞（2×2×2）、对称晶胞的平面密度之间的关系。

Relationship between Young's Modulus and Planar Density of Unit Cell, Super Cells (2 × 2 × 2), Symmetry Cells of Perovskite (CaTiO) Lattice.

作者信息

Rabiei Marzieh, Palevicius Arvydas, Nasiri Sohrab, Dashti Amir, Vilkauskas Andrius, Janusas Giedrius

机构信息

Faculty of Mechanical Engineering and Design, Kaunas University of Technology, LT-51424 Kaunas, Lithuania.

Department of Materials Science and Engineering, Sharif University of Technology, Tehran 11365-9466, Iran.

出版信息

Materials (Basel). 2021 Mar 6;14(5):1258. doi: 10.3390/ma14051258.

DOI:10.3390/ma14051258
PMID:33800951
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7961767/
Abstract

Calcium titanate-CaTiO (perovskite) has been used in various industrial applications due to its dopant/doping mechanisms. Manipulation of defective grain boundaries in the structure of perovskite is essential to maximize mechanical properties and stability; therefore, the structure of perovskite has attracted attention, because without fully understanding the perovskite structure and diffracted planes, dopant/doping mechanisms cannot be understood. In this study, the areas and locations of atoms and diffracted planes were designed and investigated. In this research, the relationship between Young's modulus and planar density of unit cell, super cells (2 × 2 × 2) and symmetry cells of nano CaTiO is investigated. Elastic constant, elastic compliance and Young's modulus value were recorded with the ultrasonic pulse-echo technique. The results were C = 330.89 GPa, C = 93.03 GPa, C = 94.91 GPa and E = 153.87 GPa respectively. Young's modulus values of CaTiO extracted by planar density were calculated 162.62 GPa, 151.71 GPa and 152.21 GPa for unit cell, super cells (2 × 2 × 2) and symmetry cells, respectively. Young's modulus value extracted by planar density of symmetry cells was in good agreement with Young's modulus value measured via ultrasonic pulse-echo.

摘要

钛酸钙（CaTiO₃，钙钛矿）因其掺杂剂/掺杂机制而被应用于各种工业领域。控制钙钛矿结构中的缺陷晶界对于最大化机械性能和稳定性至关重要；因此，钙钛矿的结构引起了人们的关注，因为如果不完全了解钙钛矿结构和衍射面，就无法理解掺杂剂/掺杂机制。在本研究中，对原子和衍射面的区域及位置进行了设计和研究。在这项研究中，研究了纳米CaTiO₃的杨氏模量与单位晶胞、超晶胞（2×2×2）和对称晶胞的平面密度之间的关系。采用超声脉冲回波技术记录弹性常数、弹性柔顺性和杨氏模量值。结果分别为C₁₁ = 330.89 GPa，C₁₂ = 93.03 GPa，C₄₄ = 94.91 GPa和E = 153.87 GPa。通过平面密度计算得到的CaTiO₃的杨氏模量值，单位晶胞、超晶胞（2×2×2）和对称晶胞分别为162.62 GPa、151.71 GPa和152.21 GPa。通过对称晶胞平面密度提取的杨氏模量值与通过超声脉冲回波测量的杨氏模量值吻合良好。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/8df8f370d211/materials-14-01258-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/958fc0ddda09/materials-14-01258-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/38426054ddfb/materials-14-01258-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/f21a00bd3cff/materials-14-01258-g003a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/09bbece2fe8c/materials-14-01258-g004a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/d0f8167c9cde/materials-14-01258-g005a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/e9b6426a58b3/materials-14-01258-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/0b32e6d3e37b/materials-14-01258-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/8df8f370d211/materials-14-01258-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/958fc0ddda09/materials-14-01258-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/38426054ddfb/materials-14-01258-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/f21a00bd3cff/materials-14-01258-g003a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/09bbece2fe8c/materials-14-01258-g004a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/d0f8167c9cde/materials-14-01258-g005a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/e9b6426a58b3/materials-14-01258-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/0b32e6d3e37b/materials-14-01258-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a297/7961767/8df8f370d211/materials-14-01258-g008.jpg

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