基于DFT的第一性原理计算含间隙锌Zni点缺陷的Zn O体系的晶体结构、电子结构及光学性质随压强变化的规律.结果表明,晶格常数随压强增加而线性减小,原因是压力的增加导致晶胞体积减小.对电子结构和光学性质的研究发现,体系的最小带隙宽度随压强的增加而线性增加,光谱的峰位随压强的变化出现不同的能移,在3.0~4.7 e V光子能量范围内,压强变化对介电峰和吸收峰强度的影响显著.
C-SiC coatings were prepared on stainless steel substrate by the middle frequency magnetron sputtering （MFMS） and ion beam mixing technique. After deposition, these samples were implanted by 5 keV hydrogen ion beam at a dose of 1×1018 ion/cm2. Some samples were heat treated at different temperatures from 273 K to 1173 K separately. The surface morphology, surface concentration of the elements of the C-SiC coatings and element iron from substrate as well as their depth profiles were checked with SEM, XPS and SIMS analyses. The results show that the composition of the coatings is changed due to heat treatment at different temperatures. The C-50%SiC coating with an excellent hydrogen resistant property can act as hydrogen barrier at the temperature below 723 K. But the hydrogen resistant property of the coating becomes bad when it is used at the temperature of 1023 K.
