CAJ | 학술논문

研究表明，立方氧化锆可作为冲击波实验中的窗口材料。为了使得该材料在常态下保持结构稳定，需添加稳定剂———氧化钙。然而，掺杂会导致其在29 GPa的冲击压力下从立方转变为斜方II结构相。因此，该材料在冲击压缩下的电子结构和光学吸收性质以及作为光学窗口的适用压力范围是值得研究的重要问题。本文运用第一性原理的方法，分别计算了在100 GPa范围内两种结构氧化锆的电子结构和光学吸收性质。结果表明：（1）在立方结构相区，冲击压力将导致其吸收边蓝移，而在斜方II结构相区，却使得其吸收边红移；（2）在立方结构相区，掺杂将引起能隙变窄（吸收边红移），但对于斜方II相区，却导致能隙变宽（吸收边蓝移）；（3）冲击结构相变使得能隙变窄，吸收边红移。本文数据建议，掺氧化钙的立方氧化锆在95 GPa的冲击压力范围内可作为光学窗口材料。
연구표명，립방양화고가작위충격파실험중적창구재료。위료사득해재료재상태하보지결구은정，수첨가은정제———양화개。연이，참잡회도치기재29 GPa적충격압력하종립방전변위사방II결구상。인차，해재료재충격압축하적전자결구화광학흡수성질이급작위광학창구적괄용압력범위시치득연구적중요문제。본문운용제일성원리적방법，분별계산료재100 GPa범위내량충결구양화고적전자결구화광학흡수성질。결과표명：（1）재립방결구상구，충격압력장도치기흡수변람이，이재사방II결구상구，각사득기흡수변홍이；（2）재립방결구상구，참잡장인기능극변착（흡수변홍이），단대우사방II상구，각도치능극변관（흡수변람이）；（3）충격결구상변사득능극변착，흡수변홍이。본문수거건의，참양화개적립방양화고재95 GPa적충격압력범위내가작위광학창구재료。
It is shown that cubic zirconia can be used as a window material in shock wave experiments .A stabi-lizer, calcium oxide, is needed to be added into this material to maintain its structural stability at ambient condi-tions.However, CaO-doping may cause a cubic-to-orthorhombic II phase transition in Zirconia occurring in a shock pressure of 29 GPa.Therefore, the electronic structure and optical -absorption property of CaO -ZrO2 un-der shock compression as well as the shock -pressure range as the optical window are some important issues . Here, electronic structure and optical -absorption property of pure and CaO -doped Zirconia with two crystal structures within 100 GPa were calculated using first -principles methods , respectively .The results show that:(1) the shock pressure leads to the blue-shift of the absorption edge in the cubic -phase region but its red-shift in orthorhombic II phase region;(2) the doping causes a band-gap decrease in the cubic -phase region but its increase in orthorhombic II phase region;(3) the shock phase-transition may cause an reduction in band gap and the red-shift of the absorption edge .The calculated data suggest that within the shock -pressure range of 95 GPa the CaO-ZrO2 can be used as optical window material .