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 ...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.展开更多
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 e V...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 e V,氧间隙交换机制的扩散能垒降低了0.07 e V。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。展开更多
文摘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.
文摘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 e V,氧间隙交换机制的扩散能垒降低了0.07 e V。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。
