三维六面体有限元网格自动划分中的一种单元转换优化算法

本文采用十节点曲边四面体转换为六面体网格,并采用非线性约束优化算法取Ｌａｐｌａｃｉａｎ光滑处理算法有效地提高六面体单元的质量,实现了对任意实体的六面体网格自动划分。     

第一主族元素(Li,Na,K)和第二主族元素(Be,Mg,Ca)掺杂二维六方氮化硼单层的第一性原理计算研究

采用基于密度泛函理论的第一性原理计算方法研究了第一、第二主族元素取代六方BN单层中的B的几何结构、磁性性质和电子结构.研究发现,掺杂的BN单层出现明显的自旋极化特性.对Li,Na,K而言,掺杂后超胞的总磁矩为2μB,对Mg,Ca而言,超胞的总磁矩为1μB,磁矩主要局域在与杂质原子最近邻的N原子上.而对于Be,超胞的总磁矩为0.705μB,磁矩分散在所有的N原子上.对于6种掺杂情况,给出了相应的自旋密度图.掺杂体系产生明显的杂质能级,给出了总态密度和局域投影态密度等结果,分析了杂质能级的产生.发现Mg和Ca掺杂体系的态密度具有明显的半金属特性.     

First-principles investigations of proton generation in α-quartz

Proton plays a key role in the interface-trap formation that is one of the primary reliability concerns, thus learning how it behaves is key to understand the radiation response of microelectronic devices. The first-principles calculations have been applied to explore the defects and their reactions associated with the proton release in α-quartz, the well-known crystalline isomer of amorphous silica. When a high concentration of molecular hydrogen(H_2) is present, the proton generation can be enhanced by cracking the H_2 molecules at the positively charged oxygen vacancies in dimer configuration. If the concentration of molecular hydrogen is low, the proton generation mainly depends on the proton dissociation of the doublyhydrogenated defects. In particular, a fully passivated E_2' center can dissociate to release a proton barrierlessly by structure relaxation once trapping a hole. This research provides a microscopic insight into the proton release in silicon dioxide, the critical step associated with the interface-trap formation under radiation in microelectronic devices.     

氧、硫掺杂六方氮化硼单层的第一性原理计算

采用基于密度泛函理论和投影缀加平面波的第一性原理计算方法, 研究了六方氮化硼单层(h-BN)中的氮原子缺陷(V_N)、氧原子取代氮原子(O_N)和硫原子取代氮原子(S_N)时的几何结构、磁性性质和电子结构.研究发现, V_N和O_N体系形变较小, 而S_N体系形变较大; h-BN本身无磁矩, 但具有N缺陷或者掺杂后总磁矩都是1 μ_B; 同时给出了态密度和能带结构.利用掺杂体系的局域对称性和分子轨道理论解释了相关结果, 尤其是杂质能级和磁矩的产生. 关键词： 六方BN单层 第一性原理计算 密度泛函理论 分子轨道理论     

高温超导薄膜生长机理初探

在3×10×0.5mm3的LaAlO3(001)基片上,利用直流磁控溅射生长一层厚度约为700nm的非晶态Tl2Ba2CaCu2Ox先驱薄膜.将先驱薄膜与热处理过的Tl2Ba2Ca2Cu3Oy块材(作为Tl源)一起在720～860℃温度下退火.为了研究薄膜的初期成核情况,退火时间一般为5分钟.利用XRD和完全抗磁性测试方法对样品的成相情况进行研究,结果显示,在薄膜生长的初期,较高的退火温度可以获得较大尺寸的初期生长核,但是退火温度达到860℃时,初期成核的晶粒尺寸变小.     

金属体积成形三维数值仿真的研究进展

金属体积成形是一个具有几何非线性和物理非线性的复杂的塑性大变形问题,采用基于刚塑性／刚粘塑性有限元法的ＣＡＥ仿真技术对其分析,则可掌握其详细的变形规律．本文对体积成形三维有限元仿真技术的发展作了全面的回顾,并详细总结了其中的关键技术、存在的技术难点和发展趋势．     

First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects

The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects. The depassivation of these defects suggests that the deep levels associated with the defects are reactivated, affecting the performance of devices. This work simulates the depassivation reactions between holes and passivated amorphous-SiO₂/Si interface defects (HP_b+h→ P_b+H⁺). The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers. In addition, the atomic charges of the initial and final structures are analyzed by the Bader charge method. It is shown that more than one hole is trapped by the defects, which is implied by the reduction in the total number of valence electrons on the active atoms. The results indicate that the depassivation of the defects by the holes actually occurs in three steps. In the first step, a hole is captured by the passivated defect, resulting in the stretching of the Si-H bond. In the second step, the defect captures one more hole, which may contribute to the breaking of the Si-H bond. The H atom is released as a proton and the Si atom is three-coordinated and positively charged. In the third step, an electron is captured by the Si atom, and the Si atom becomes neutral. In this step, a P_b-type defect is reactivated.     

Ab initio calculations on oxygen vacancy defects in strained amorphous silica

The effects of uniaxial tensile strain on the structural and electronic properties of positively charged oxygen vacancy defects in amorphous silica(a-SiO2)are systematically investigated using ab-initio calculation based on density functional theory.Four types of positively charged oxygen vacancy defects,namely the dimer,unpuckered,and puckered four-fold(4×),and puckered five-fold(5×)configurations have been investigated.It is shown by the calculations that applying uniaxial tensile strain can lead to irreversible transitions of defect structures,which can be identified from the fluctuations of the curves of relative total energy versus strain.Driven by strain,a positively charged dimer configuration may relax into a puckered 5×configuration,and an unpuckered configuration may relax into either a puckered 4×configuration or a forward-oriented configuration.Accordingly,the Fermi contacts of the defects remarkably increase and the defect levels shift under strain.The Fermi contacts of the puckered configurations also increase under strain to the values close to that of Eα′center in a-SiO2.In addition,it is shown by the calculations that the relaxation channels of the puckered configurations after electron recombination are sensitive to strain,that is,those configurations are more likely to relax into a two-fold coordinated Si structure or to hold a puckered structure under strain,both of which may raise up the thermodynamic charge-state transition levels of the defects into Si band gap.As strain induces more puckered configurations with the transition levels in Si band gap,it may facilitate directly the development of oxide charge accumulation and indirectly that of interface charge accumulation by promoting proton generation under ionization radiation.This work sheds a light on understanding the strain effect on ionization damage at an atomic scale.     

Tl-2212本征约瑟夫森结型负阻器件及负阻放大器

我们利用Tl-2212超导薄膜制作出了的本征约瑟夫森结型负阻器件.对于4 μm长3 μm宽的微桥型负阻器件,峰值电压为0.09V,峰值电流为1.44mA,谷值电压为0.75V,谷值电流为1.05mA,线性区间内负阻阻值约为-1400Ω.利用这种器件,制作了简单的负阻并联式电流放大器.实验证明它确实对信号具有电流放大作用,放大倍数可以通过改变负载电阻的大小来改变.