铕掺杂氧化钇的密度泛函第一性原理研究

基于第一性原理密度泛函,开展了氧化钇(Y_2O_3)的晶体结构和电子性质的计算研究,对比实验结果验证了计算方法的可行性.通过超元胞模型的密度泛函计算,探究了氧化钇主要本征点缺陷和不同格点阳离子铕(Eu)取代掺杂的形成能.结果表明,富氧条件有利于Eu杂质原子掺入氧化钇晶格,低费米能条件下,Eu原子易于取代周围6个O原子具有中心反演对称性的钇原子;在高费米能条件下,杂质原子对两种格点钇原子取代几率相等.本研究对于提升Eu掺杂氧化钇的发光效率具有一定的指导意义.     

多弧离子镀制备的耐事故燃料包壳铬涂层晶粒结构研究

本文通过从几十微米到几埃的多尺度表征展示了多弧离子镀制备铬涂层的详细结构.经XRD, SEM, FIB, TEM和HRTEM表征,结果显示该涂层是一种多重结构,包括表面上的微米级颗粒、缺陷带钉扎的微米或次微米级液滴、以堆垛层错为晶界的柱状晶、以刃位错和螺型位错为区分的微晶、位错末端的原子畸变以及原子排列无序化的区域.这些结构通过改变涂层的结晶度,影响了晶格常数、表面粗化和FIB溅射裂纹.此外,通过分析HTEM照片,确定了这些堆垛层错和位错的类型.最后,讨论了沉积参数对这些晶粒结构的影响.     

多孔硅阵列结构的形貌研究

采用电化学腐蚀方法分别在HF+异丙醇（IPA）和HF+IPA+十六烷基三甲基氯化铵（CATC）溶液中制备多孔硅结构阵列,分别讨论HF酸浓度、CTAC、刻蚀电流、刻蚀时间对多孔硅阵列的形貌的影响。结果表明:在质量分数40%HF, H2O, IPA的体积比为7∶4∶29时得到优化的多孔硅阵列;腐蚀电流密度越大,孔壁越薄;初始的腐蚀会向外扩展直到形成的孔径达近10 m,在窗口8 m、间距5 m的硅片上腐蚀的孔壁表面出现小孔。CTAC的加入会使孔壁上刻蚀出小孔,并随着CTAC的增加,小孔的孔径减小,数量增加。     

锆掺杂二氧化铀中氧缺陷扩散机制的密度泛函计算研究

应用基于量子力学的密度泛函计算和过渡态搜寻的CI-NEB方法,研究了锆掺杂前后二氧化铀晶格中氧空位和氧间隙本征缺陷的扩散机理,计算了扩散路径和扩散能垒。计算结果表明,锆掺杂使得氧空位缺陷<100>方向的扩散能垒降低了0.40 eV,氧间隙交换机制的扩散能垒降低了0.07 eV。锆掺杂后,氧空位远低于氧间隙缺陷的扩散能垒。最后分析了扩散过程中氧原子和金属原子之间的键长,说明锆掺杂导致点缺陷扩散能垒降低与晶格畸变密切相关。Oxygen vacancy and interstitial diffusion mechanisms in uranium dioxide doped with zirconium are investigated by the density functional theory calculations. The migration pathways and barriers are identified using the climbing-image nudge elastic band (CI-NEB) method. It is found that the vacancy migration barrier along the <100> direction decreases by about 0.40 eV, while the indirect interstitial migration barrier decreases by about 0.07 eV in the zirconium doped uranium dioxide. The oxygen vacancy migration barrier is far lower than the oxygen interstitial migration barrier in the uranium dioxide doped with zirconium. Based on the analysis of bond length of local structures during the migration of oxygen atoms, it is concluded that the lattice distortion may be responsible for the reduction of oxygen migration barrier.     

Effect of Bias on Content of GeC in Ge1-xCx Films

Ge1-x Cx films with GeC content up to 11.6% can be prepared by using a medium frequency magnetron sputtering technique in our study. X-ray photoelectron analysis for these Ge1-x Cx films shows that the Ge1-x Cx films consist of C, Ge, GeC and GeOy. The content of GeC increases from 10.7% at 0 V to 11.6% at 250 V, and decreases to 9.6% at 350 V, and then increases again to 10.4% at 450 V. The Raman analysis confirms the result of XPS for checking GeC in the deposited Ge1-x Cx films. The related mechanism is discussed.