应变对四方相BaTiO3缺陷及极化的影响

采用第一性原理方法,模拟了应变对四方相BaTiO3(BTO)空位形成能的影响,并计算了应变和双空位共同作用下BaTiO3体系的极化.计算结果表明,应变改变了空位形成能,且在–3%到3%的应变范围内,氧空位的形成能逐渐减小,亦即压应变抑制了氧空位的形成,这与Ti–O键的变化有关.此外压应变在改变双空位形成能的同时,增大了体系的极化和极化偏移,对于1A和2A组合的双空位即使在–3%的应变下其极化偏移也只有1μC/cm2和0.3μC/cm2,而极化偏移是印记效应的表现,因此应变对印记效应的影响很小,可以忽略.     

纳米压痕结合有限元法确定ZnO纳米带的弹性常数

本文结合纳米压痕和有限元法确定了横观各向同性ZnO纳米带各方向上的弹性常数。在正向分析过程中,用ABAQUS有限元软件的压电模式大量模拟了纳米带/硅基底体系的压痕实验,得到无量纲方程的具体形式。在反向分析过程中,通过对沉积在硅基底上的ZnO纳米带进行纳米压痕实验,将相关实验数据代入无量纲方程,确定横观各向同性ZnO纳米带各方向上的弹性常数为ET=35GPa,EL=49GPa和GL=5GPa。     

部分耗尽SOI MOSFETs中沟道的非对称掺杂效应

利用二维模拟软件对部分耗尽SoI器件中的非对称掺杂沟道效应进行了模拟.详细地研究了该结构器件的电学性能,如输出特性,击穿特性.通过本文模拟发现部分耗尽SOI非对称掺杂沟道相比传统的部分耗尽SOI,能抑制浮体效应,改善器件的击穿特性.同时跟已有的全耗尽SOI非对称掺杂器件相比,部分耗尽器件性能随参数变化,在工业应用上具有可预见性和可操作性.因为全耗尽器件具有非常薄的硅膜,而这将引起如前栅极跟背栅极的耦合效应和热电子退化等寄生效应.     

Evolution of domain structure and frequency effect on ferroelectric properties in BIT ferroelectrics

Based on the time-dependent Ginzburg-Landau （TDGL） equation, the temporal evolution of the domain structure and hysteresis loops of polarization versus electric field were simulated by a phase-field model for Bi4Ti3O12 （BIT） ferroelectric single crystal under an applied electric field. In the static electric energy induced by an applied alternating electric field, the effects of field frequency on the ferroelectric properties of BIT ferroelectrics were investigated. The results show that the evolution of ferroelectric domain structure is a gradual process including domain nucleation, domain wall motion, domain growth and domain combination. In the boundary regions of ferroelectric domain, the new domain nucleations occur and the old domains disappear. The coercive field increases with the field frequency, and it is in good agreement with the previous experiment.     

Fabrication, lattice strain, corrosion resistance and mechanical strength of nanocrystalline nickel films

Nanocrystalline nickel films of 17-40 nm grain sizes were prepared using pulsejet electrodeposition. Structure, corrosion and lattice strain were analysed by transmission electron microscope, electrochemical workstation and X-ray diffraction, revealing that with decreasing of grain size, the lattice strain, corrosion rate of the films are enhanced. The observations can be consistently understood in terms of the bond-order-length-strength correlation mechanism indicating that the shortened and strengthened bonds between the under-coordinated atoms modify the eriergy density and the atomic cohesive energy in the surface skins of the grains. The surface energy density gain is responsible for the residual atomic cohesive energy for the activation energy of corrosion. Additionally, a novel algorithm was proposed to extract the elastic-plastic properties of nickel films and results that the nickel film has much higher yield strength than bulk nickel.     

应用纳米压痕法测量电沉积镍镀层残余应力的研究

应用纳米压痕法测量残余应力的2种理论模型对5种电沉积镍镀层中的残余应力在不同压痕深度处进行了测量,并与X射线衍射法的测量结果进行了比较.结果表明,压深位于薄膜/基底界面处的2种压痕法测量结果与X射线衍射法的测量结果相近,且Yun-Hee模型与其符合得更好.     

变形对镍镀层纳米压痕尺寸效应的影响及预测

为了研究拉伸变形对电沉积镍镀层硬度尺寸效应的影响,用纳米压痕仪对变形前后的镍镀层进行了测试,并通过两种模型对其进行了预测.结果表明:对于镀态和经过10%拉伸变形的镍镀层,压痕硬度随着压痕深度的降低而增加;试验结果能够很好地通过GCV模型来拟合,而Nix-Gao模型只有在压痕深度＞100 nm时才能和试验结果相吻合;纳米压痕硬度尺寸效应对于经过拉伸变形10%的试样更加明显.     

光亮锡镍合金镀层的制备及其耐腐蚀性能研究

采用氨基酸类添加剂在焦磷酸盐体系中电沉积出锡含量67%、颜色与镍镀层相仿、耐腐蚀性能优异的Sn-Ni合金镀层.研究了镀液中添加剂含量变化对锡镍合金镀层含量、表面形貌和耐蚀性的影响.结果表明:当添加荆用量为2.0 g/L时,对镀液的稳定性和镀层锡含量均有显著影响,耐蚀性能显著提高.同时中性盐雾试验测试结果表明,Sn-Ni合金镀层的耐蚀性比单金属镍镀层更为优异.     

直流电沉积法制备镍纳米线（阵列）及其磁性能研究

采用直流电化学沉积方法,在经过阶梯降压处理的多孔阳极氧化铝模板纳米级孔洞中,制备出直径约30nm,长度超过10μm的金属镍纳米线(阵列).通过场发射扫描电子显微镜,透射电子显微镜,X射线衍射仪,振动样品磁强计对所制备的样品进行形貌、结构及相关性能的表征和测试.结果表明所制备的镍纳米线排列规整,形态均匀,呈fcc结构,且沿[111]方向择优生长,易磁化方向沿纳米线长轴方向.     

分子动力学方法模拟压强对Bi4Ti3O12铁电相变行为的影响

在壳模型的基础上, 通过分子动力学方法模拟了压强对Bi₄Ti₃O₁₂(BIT)铁电相变行为的影响. 为了提高模拟的准确性, 在原有势参数的基础上增加了Ti-Ti短程相互作用势. 计算得出了温度为300K时BIT单晶的铁电正交B2cb相在x方向和z方向的自发极化强度分别为39.4μC/cm²和0, 与实验结果较好的吻合. 然后模拟了压强对BIT相变行为的影响. 模拟结果表明: BIT单晶在压强从-2 GPa到24 GPa范围内, 经历了两次结构相变, 分别发生在 6 GPa和20 GPa处. 这种对称性的改变类似于在环境压力条件下温度导致BIT单晶对称性的改变. 因而模拟结果为研究压强引起BIT的相变行为提供了理论依据.