Thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure at high pressures and temperatures |
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| Institution: | 1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China;2. Institute of Electronic Information Science and Technology, Lanzhou City University, Lanzhou 730070, PR China;3. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, PO Box 919-102, China Academy of Engineering Physics, Mianyang 621900, PR China;4. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, PR China |
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| Abstract: | The thermal expansivity and bulk modulus of ZnO with NaCl-type cubic structure were estimated by using the constant temperature and pressure molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction at high pressures and temperatures. It is shown that the calculated thermodynamic parameters including linear thermal expansion coefficient, isothermal bulk modulus and its pressure derivative are in good agreement with the available experimental data and the latest theoretical results. At an extended pressure and temperature ranges, linear thermal expansion coefficient and isothermal bulk modus have also been predicted. The thermodynamic properties of ZnO with NaCl-type cubic structure are summarized in the pressure 0–150 GPa ranges and the temperature up to 3000 K. |
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