Molecular dynamics study of helium bubble pressure in titanium

In this paper,the pressure state of the helium bubble in titanium is simulated by a molecular dynamics(MD) method.First,the possible helium/vacancy ratio is determined according to therelation between the bubble pressure and helium/vacancy ratio;then the dependences of the helium bubble pressure on the bubble radius at different temperatures are studied.It is shown that the product of the bubble pressure and the radius is approximately a constant,a result justifying the pressure-radius relation predicted by thermodynamics-based theory for gas bubble.Furthermore,a state equation of the helium bubble is established based on the MD calculations.Comparison between the results obtained by the state equation and corresponding experimental data shows that the state equation can describe reasonably the state of helium bubble and thus could be used for Monte Carlo simulations of the evolution of helium bubble in metals.     

弧形调强放射治疗对剂量计算方法的要求

在弧形调强放射治疗的治疗计划设计中, 由于包含有很多照射方向, 调强最优化的射束元矩阵计算需要很大的计算量和存储量, 为提高计算效率常使用简化剂量计算模型计算射束元矩阵, 因此有必要研究简化模型对治疗计划质量产生影响。 对一个模拟例子和一个临床实例, 使用没考虑散射效应的原射线剂量计算模型计算射束元矩阵, 由此进行最优化计算。 在得到最优化强度分布后, 通过比较原射线剂量计算模型和微分卷积剂量计算模型得到的剂量分布, 研究了不同射束数目条件下, 使用简化剂量计算模型计算射束元剂量矩阵对最终的剂量分布质量的影响。 结果表明, 在射线束很多的情况下(对应弧形调强照射）, 用简化的剂量计算模型, 即不考虑散射来计算射束元剂量矩阵, 会导致靶区剂量分布的质量大大低于预期的剂量分布质量, 因此, 弧形调强放射治疗的最优化计算中, 有效考虑散射的影响是必要的。 In the treatment planning for arc intensity modulated radiation therapy, because many irradiation directions are involved, the computing time and storage space needed for calculating beamlet dose matrices in optimization is quite heavy. In order to improve the computation efficiency, the simplified dose calculation is often used for the calculation of the dose matrices. Thus, it is deserved to study how this simplification could influence the quality of the treatment plan. In this paper, a simulation and a clinical case are adopted. Using the primary dose calculation model without taking into account the scattering effect to generate the dose matrices of beamlets, the optimization for beam intensity profile are firstly carried out. Then, based on the obtained intensity profile, the dose distributions are recalculated by using the primary dose calculation model and the differential convolution superposition dose calculation model which is more accurate but more time consuming. By comparing dose distributions obtained by this two models, the influence of using simplified model for dose matrix calculation on beam profile optimization is studied. The results demonstrate that when the beam number is large(corresponding to the arc modulated radiation), using the simplified model for the calculation of dose matrix of beamlets will reduce the quality of dose distribution greatly comparing with the expected dose distribution quality. Thus it is very necessary to correctly take into account the scattering effect in beam profile optimization for the arc intensity modulated radiation therapy.     

Geant4模拟δ电子对单粒子翻转的影响

利用Geant4蒙特卡洛程序包, 基于RPP (Rectangular ParallelePiped Volume)模型构建SRAM器件单元的灵敏体积, 编写了重离子在器件材料中的输运程序和单粒子翻转截面计算方法, 得到了简化器件结构的单粒子翻转截面σ与线性能量转移LET的关系曲线, 计算得到的翻转LET阈值和饱和截面与实验结果基本一致。模拟获得了LET值为99.69 MeV/(cm-2·mg)的Bi离子及LET值为69 MeV/(cm-2·mg)的Bi离子和Xe离子在器件材料中产生的δ电子分布图像,讨论了δ电子分布对翻转截面的影响。 计算了灵敏体积中能量沉积与δ电子分布的关系,认为δ电子分布对单粒子效应的影响随着器件的特征尺寸减小将更加严重。In this paper, the sensitive volume of SRAMs was constructed based on RPP(Rectangular ParallelePiped Volume) model using the Monte-Carlo code Geant4. The interactions of heavy ion with materials and the SEU(Single Event Upset) cross section calculation method were presented in the program. The SEU cross section curves with the linear energy deposition ware obtained. The SEU threshold value and saturation cross section were consistent with the testing data with heavy ions beam. The δ electrons distribution were different in the device material, which were generated by Bi ion with LETs of 99.67 MeV/(cm2·mg) and Bi ion, Xe ion with LETs of 69 MeV/(cm-2·mg). These results indicate δ electrons distribution impacts on the SEU cross section. According to the relation of energy deposition in the sensitive volume, the δ electrons distribution have more and more important effect on the Single Event Effect with reducing the feature size of semiconductor devices.     

呋喃妥因的太赫兹光谱分析

利用太赫兹时域光谱技术测量了硝基呋喃类药物中呋喃妥因原药在0.2～1.8 THz范围内的吸收系数、折射率等光学指纹特性,结果表明呋喃妥因在该频率范围内出现了多个强度不同的特征吸收峰,吸收系数光谱可用于鉴定呋喃妥因。借助Gaussian软件利用密度泛函理论对呋喃妥因分子在0.2～1.8 THz范围内的吸收系数光谱进行了模拟,并对吸收系数实验光谱中部分吸收峰的振动模式进行了分析和指认。结果表明实验谱中1.25和1.60 THz处的吸收峰与理论谱中1.30和1.67 THz处吸收峰一致,是由呋喃妥因分子内的振动模式引起的。     

基于监督学习的紫外-可见光光谱水质在线异常检测方法研究

水资源关系到国计民生,近年来时有发生的水污染事件使污染物入侵预警得到了广泛的社会关注。针对现有基于紫外-可见光光谱的水质异常检测方法存在的检出下限偏低的问题,提出一种基于监督学习的紫外-可见光光谱水质异常检测方法。该方法首先获取不同数据集中的正常样本差异性空间,再使用正交投影方法去除差异性空间中的光谱数据分量,以达到基线校正的目的;然后采用偏最小二乘判别分析从校正后的光谱中提取特征,利用训练集得到的最优阈值确定离群点;最后采用序贯贝叶斯滚动更新每个时刻上的异常概率,确定水质报警序列。实验选用苯酚作为模拟污染入侵事件的注入试剂,采样2周内的紫外-可见光光谱数据,在实验平台上对提出的方法进行了验证。实验结果表明,采用的正交投影基线校正方法可以消除不同批次水质光谱的背景差异,更为充分的利用了光谱信息,降低了对特征污染物的检出下限。     

表面非周期有序结构的扫描隧道显微镜研究

基于分子自组装的分形、准晶等非周期有序结构的表面制备在近年来取得了一系列进展.本文综述了基于扫描隧道显微镜对表面谢尔宾斯基三角分形结构和准晶结构的研究.通过改变前驱体类型,可在不同基底上分别实现基于卤键、氢键、配位键、共价键的谢尔宾斯基三角分形结构的制备,并结合模板法和共组装法,突破生长动力学的限制,使得分形结构的级数达到五级.利用羧基间的氢键作用,可通过分子自组装构建表面分子准晶结构,并通过有机分子与稀土原子间的配位作用,成功实现金属有机配位准晶的制备.     

普朗克常数的测量

本文运用绝对黑体辐射炉，采用三种不同方法测量ｈ，获得较好的结果。     

Mg+注入对GaN晶体辐射损伤的研究

在蓝宝石衬底上通过金属有机物化学气相沉积(metal-organic chemical vapor deposition，MOCVD)方法外延生长的GaN薄膜具有良好的结晶品质，χ_min达到2.00%. 结合卢瑟福背散射/沟道(Rutherford backscattering/channeling，RBS/C)和高分辨X射线衍射(high-resolution X-ray diffraction，HXRD)的实验测量，研究了不同剂量和不同角度Mg⁺注入GaN所造成的辐射损伤. 实验结果表明，随注入剂量的增大，晶体的辐射损伤也增大，注入剂量在1×10¹⁵atom/cm²以下，χ_min小于4.78%，1×10¹⁶atom/cm²是Mg⁺注入GaN的剂量阈值，超过这个阈值，结晶品质急剧变差，χ_min达到29.5%；随机注入比沟道注入的辐射损伤大，且在一定范围内随注入角度的增大，损伤也增大，在4×10¹⁵atom/cm²剂量下偏离〈0001〉沟道0°，4°，6°，9°时的χ_min(%)分别为6.28，8.46，10.06，10.85；经过700℃/10min+1050℃/20s两步退火和1000℃/30s高温快速退火后，晶体的辐射损伤都有一定程度的恢复，而且1000℃/30s高温快速退火的效果更好，晶体的辐射损伤可以得到更好的恢复. 关键词： GaN 卢瑟福被散射/沟道 高分辨X射线衍射 辐射损伤     

二叉树期权定价方法的一种新推广

对目前普遍使用的期权定价二叉树模型进行了分析,利用随机误差校正方法推广出了一种新型的二叉树参数模型.     

SrTiO_3表面O_2,H_2_O吸附的UPS,XPS研究

观察到还原SrTiO_3_, 表面三价Ti 离子引起的表面态的存在.分析了它在太阳光分解水中所起作用, 以及光照在恢复活性中的作用. 关键词：