中文摘要：

已有的实验结果表明，硅硼氮陶瓷材料具有非晶态的微观结构，并且可在六方相氮化硅（B．Si3N4）的基础上得到较好理论模型．本文通过同样方法建立硅硼氮陶瓷材料的理论模型，并在此基础上进行分子动力学与密度泛函理论结合的计算研究，得到其高温下光学性质的显著变化．与氮化硅（Si3N4）的光学性质比较分析后发现，低温下SiBN陶瓷对可见光甚至紫外及高频光吸收显著，而高温下呈现对微米波的较好吸收和其他波段小于0．3的吸收系数；低温下SiBN陶瓷的反射系数全波段接近0．1，而高温下其反射系数可小至1％；单晶Si3N4的光学性质则随温度升高几乎不发生变化．这一结果表明SiBN陶瓷作为高温激光隐形材料的可能，也为非晶材料光电应用指出一个新的方向．

英文摘要：

Silicon boron nitride （SiBN） has been paid attention extensively due to its high melting point and anti-oxidation, which is also the reason that one of the research focus is its physical property of this material at high temperatures. It has been reported that amorphous SiBN ceramics could be modeled based on the the atomic structure of 13-Si3N4. In this paper, the molecular dynamics and DFT calculation were employed to explore the structural model of SiBN, to reveal the electronic and optical properties of SiBN at high temperatures. It is worth noting that, different from 13-5i3N4, the absorption of SiBN at visible light and higher frequency decreases at higher temperatures, and the reflectance decreases to 1% or so. Such results could not be found in single crystalline SizN4. These indicate the possibility of SiBN used as the stealth coating. It also could be a good candidate in file optoelectronic application of amorphous materials in the near futui;e.