Elastic Properties of Monoclinic hbox {ZrO}_{2} at Finite Temperatures Via First Principles |
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Authors: | Yan Cheng Tian Zhang Yuan-Yuan Qi |
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Affiliation: | 1. College of Physical Science and Technology, Sichuan University, Chengdu, 610064, China 2. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064, China 3. School of Electrical, Computer and Energy Engineering, Arizona State University, Tempe, AZ, 85287-5706, USA
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Abstract: | The structural and elastic properties of orthorhombic $hbox {ZrO}_{2},(mhbox {-ZrO}_{2})$ as a function of temperature are investigated by the generalized gradient approximation (GGA) correction scheme in the framework of density functional theory (DFT) and the quasi-harmonic Debye model. The thirteen independent elastic constants of $mhbox {-ZrO}_{2}$ at temperatures to 3200 K are theoretically investigated for the first time. It is found that with increasing temperature, all elastic constants change, especially $C_{35}hbox { and }C_{25}$ change rapidly in the temperature range of 1400 K to 1600 K and 2200 K to 2600 K, respectively. We also obtain the bulk modulus $B$ , shear modulus $G$ , Young’s moduli $E$ , as well as Poisson’s ratio $sigma $ of $mhbox {-ZrO}_{2}$ at high temperatures. Our work suggests that it is very important to predict the melting properties of materials via the elastic constants at temperatures. |
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