Keywords: 
• 高压 /
• 第一性原理计算 /
• 光学性质 /
• 蓝宝石

Abstract: The velocity interferometer system for any reflector (VISAR) and pyrometric measurements in dynamic high-pressure 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 charac-teristics 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 V+2O (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 coe?cient) 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 Al2 O3 crystal without and with V+2O and V?3Al (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 V+2O 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 V+2O and V?3Al 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.