关键词: 高压/
第一性原理计算/
光学性质/
蓝宝石
English Abstract
Effects of vacancy point defects and phase transitions on optical properties of shocked Al2O3
Tang Shi-Hui1,Cao Xiu-Xia2,
He Lin1,
Zhu Wen-Jun2
1.Institute of Solid State Physics, College of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610101, China;
2.National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
Fund Project:Project Supported by CCS Project (Grant No. YK2015-0602004), the National Natural Science Foundation of China (Grant No. 10299040), and the Scientific Research Foundation of the Education Department of Sichuan Province, China (Grant No. 13ZA0152).Received Date:16 April 2016
Accepted Date:11 May 2016
Published Online:05 July 2016
Abstract:The velocity interferometer system for any reflector (VISAR) and pyrometric measurements in dynamic highpressure experiments require the use of an optical window, and Alumina (Al2O3) or sapphires is often considered as a window material due to its high shock impedance and excellent transparency. Consequently, understanding the characteristics of its transparency and refractive index change under shock loading is crucial for explaining such experimental data. Experimental studies indicate optical transparency loss in shocked Al2O3. The mechanisms for the phenomenon are some interesting issues. A first-principles study suggests that shock-induced VO+2 (the +2 charged O vacancy) defects in Al2O3 could be an important factor causing the transparency loss. Recently, the red shift of the extinction curve (i.e., the wavelength dependence of the extinction coefficient) with increasing shock pressure has been observed. It is needed to ascertain whether this behavior is also related to shock-induced vacancy point defects. In addition, up to now, information about Al2O3 refractive index at a wavelength of 532 nm under strong shock compression (the optical source wavelength in VISAR measurement is usually set at 532 nm) has been unknown, and neither the effects of structural transitions nor vacancy point defects on the refractive index of shocked Al2O3 are determined. Here, to investigate the above-mentioned questions, we perform first principles calculations of optical absorption and refractive index properties of Al2O3 crystal without and with VO+2 and VAl3 (the -3 charged Al vacancy) defects in a pressure range of 180 GPa (the calculations in CASTEP are carried out by the plane-wave pseudo potential method in the framework of the density functional theory). Our absorption data show that the observed optical extinction in shocked Al2O3 cannot be explained by only considering pressure and temperature factors, but shock-induced VO+2 should be an important source for this behavior. On the basis of these results, we may judge that 1) the transparency loss explanation for shocked Al2O3 in the view of vacancy point defects is reasonable; 2) the absorption extinction should dominate the extinction phenomenon observed in shocked Al2O3. Our calculations find that high-pressure structural transition in Al2O3 causes an obvious enhancement of its refractive index. The refractive index decreases with increasing shock pressure in corundum and Rh2O3 regions, and decreases slightly below 172 GPa and increases slowly above 172 GPa with increasing shock pressure in CalrO3 region. The VO+2 and VAl3 defects in Al2O3 have apparent influences on the shock pressure dependence of its refractive index. These results mean that the information about Al2O3 refractive index under strong shock loading cannot be obtained simply by extrapolating its low pressure data. Our prediction could be of importance for future experimental study and new window-material development.
Keywords: high pressure/
first-principles calculations/
optical properties/
sapphire
