位场DFT算法研究

本文推广了经典的抽样定理,并据此导出了函数有限离散傅里叶变换误差方程（简称DFT误差方程,下同）。该方程把有限离散傅里叶变换中固有的离散效应和有限效应表示为确切的数学形式。离散效应被表示为一个含整参变量（参变量取0,1,…,N-1）的复无穷级数;有限效应被表示为一个含整参变量（参变量取0,1,…,N-1）的复无穷级数的DFT。 基于DFT误差方程和位函数特点,作者提出了两种位场数值傅里叶变换新算法--移样法和等效源续尾叠样法。移样法可近百倍地提高位场数值傅里叶反变换的精度,等效源续尾叠样法可数十倍地提高正变换精度。两种算法都不需要增加资料长度和取样密度,因而基本不需要增加计算机时间和内存。文中给出了算例。     

Radiation-induced defects in quartz. III. Single-crystal EPR,ENDOR and ESEEM study of a peroxy radical

The X- and W-band single-crystal electron paramagnetic resonance spectra of an electron-irradiated natural quartz permit quantitative analysis of a ²⁹Si hyperfine structure (A ~12.6 MHz) and an ²⁷Al hyperfine structure (A ≤ 0.8 MHz) for a previously reported hole-like center. The ²⁹Si hyperfine structure arises from interaction with two equivalent Si atoms and is characterized by the direction of the unique A axis close to a Si–O bond direction. The ²⁷Al hyperfine structure, confirmed by pulsed electron nuclear double resonance and electron spin echo envelope modulation spectra, is characterized by the unique A axis approximately along a twofold symmetry axis. These ²⁹Si and ²⁷Al hyperfine data, together with published theoretical results on peroxy radicals in SiO₂ as well as our own density functional theory (DFT) calculations on model peroxy centers, suggest this hole-like center to have the unpaired spin on a pair of oxygen atoms linked to two symmetrically equivalent Si atoms and a substitutional Al³⁺ ion across the c-axis channel, a first peroxy radical in quartz. The nuclear quadrupole matrix P also suggests that the Al³⁺ ion corresponds closely to the diamagnetic precursor to the [AlO₄]⁰ center. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.     

运用GD-PBIBD编码的矢量空间数据数字指纹算法

针对矢量空间数据叛逆者追踪难及编码效率低的问题，本文提出了一种运用GD-PBIBD码的指纹算法。首先运用GD-PBIBD构造指纹编码，将待嵌入指纹序列运用Logistic映射置乱，通过D-P算法提取矢量空间数据的特征点，对特征点实施DFT变换得到相位系数和幅度系数；然后运用QIM方法将指纹嵌入DFT变换域的幅度系数上；最后应用DFT逆变换得到含指纹的矢量空间数据。试验选取部分中国路网数据和某区域绿地数据，运用该算法嵌入指纹后，对其进行线性和非线性模拟攻击，成功提取指纹序列，利用汉明距离追踪出合谋者。该算法编码构造简单，在码长一定的情况下，较BIBD码可容纳更多的用户，效率高；算法抗单用户指纹攻击及多重攻击的稳健性较好，也能够抵抗多用户最小值和最大最小值攻击，追踪到所有叛逆者，可用于矢量空间数据版权保护，为矢量空间数据叛逆者追踪提供依据。     

基于DFT模型的大场景InSAR图像配准

图像配准是实现干涉合成孔径雷达(InSAR)高精度相位提取及地形高程反演的关键,大场景图像的高效高精度配准成为近年高分宽幅InSAR成像应用研究的难点问题之一。由于大场景图像中不同区域偏移量及变化规律差异较大,传统最大相干系数配准方法需多分块及插值处理,面临计算量大且配准精度低等问题。针对此问题,本文提出一种基于DFT模型的大场景InSAR高效高精度图像配准算法。该方法利用最小均方差准则构建InSAR复图像配准的DFT模型,采用四叉树自适应分块及矩阵相乘DFT快速重采样配准方法,实现大场景InSAR图像各子块区域的高效高精度亚像素配准。仿真和实测数据验证本文算法的有效性,结果表明该算法不仅可实现大场景InSAR复图像亚像素级配准,还具有较高的运算效率,其运算效率相对于传统FFT配准方法通常可提升3倍以上。     

基于时域导频跟踪和频域插值的正交频分复用系统信道估计方法

针对下一代无线通信长期演进系统,提出了一种基于时域导频跟踪和频域迭代离散傅里叶变换插值的改进信道估计方法,首先利用导频符号进行信道估计,然后通过导频跟踪和迭代离散傅里叶变换插值获得时域和频域非导频位置的信道估计值。仿真结果表明,基于时域导频跟踪和频域迭代离散傅里叶变换插值的估计方法比传统的方法改善约2dB误比特率性能。     

Cu在TaN(111)表面团聚行为的分子动力学模拟

原子层沉积(ALD) 是下一代超大规模集成电路的首选工艺, 但是Cu籽晶层在阻挡层上的团聚限制了ALD工艺在半导体工业中的应用.目前对Cu在阻挡层TaN表面的团聚机理和行为还缺乏足够的理论认识, 为此利用第一性原理密度泛函理论(DFT) 对不同覆盖度下Cu原子在TaN (111) 表面的吸附能和电荷转移进行了研究, 结果显示, Cu在TaN (111) 表面的吸附强度随着Cu覆盖度的增加而减弱.利用从头算分子动力学模拟了500K温度下Cu单分子层在TaN (111) 表面的吸附动力学行为, 结果表明, 在这一典型的ALD温度下, Cu层在TaN (111) 表面发生团聚, 与实验中的观察结果相符.      

A model study of dickite intercalated with formamide and N-methylformamide

Local geometry and orientation of intercalated molecules of formamide (FA) and N-methylformamide (NMFA) in the clay mineral dickite (D) was studied by means of Density Functional Theory (DFT) calculations. Ten configurations with different orientation of the intercalated molecule were investigated for both D_FA and D_NMFA intercalates. Four groups of relaxed structures sorted by the calculated total electronic energy were found in both cases. The experimental geometry of the D_FA intercalate was denoted as the most stable structure from the investigated models. The differences in the total electronic energy of all D_FA configurations are within the interval of ∼92 kJ/mol. On one hand FA forms intercalates specifically and a close relation between the orientation of the FA molecules in the interlayer space and the stability of a particular configuration has been observed. On the other hand, N-methylformamide forms intercalated structures non-specifically. Small differences in the total energy, not larger than 18 kJ/mol, are observed for different orientations of the NMFA molecules The reorientation of the intercalated molecules has only a small effect on the stabilization of the D_NMFA intercalate what is in contrast with the D_FA intercalate. It was also observed that the experimental D_NMFA configuration is not the most stable. A small variation of the total electronic energy of different configurations correlates with small changes of the orientation of the dipole moment of the intercalated NMFA molecule.     

Microscopic Pore characteristics and methane sorption capacity of the lower cambrian shales in yangtze platform北大核心CSCD

The lower Cambrian develops a set of organic-rich black shales in Yangtze Platform and is regarded as one of the key layers of shale gas exploration. The microscope pore structure characteristics and methane sorption capacity were investigated using scanning electron microscope, nitrogen adsorption and methane sorption experiments, and then their controlling factors combining with organic matter, mineral compositions were discussed for Niutitang shales in Zunyi area, Mufushan shales in Nanjing area and Huangboling shales in Chizhou area. The results show as below; ( I ) The pores in lower Cambrian shales are mainly dominated by organic pores, interlayer pores in clay minerals and micro-fractures, as well as containing some intergranular pores between brittle mineral grains, honeycomb poies formed by pyrite crystals falling out, and dissolution molds in fossils; ( 2) DKT pore size distributions show the pores is mainly concentrated in the range of less than 4 nm in lower Cambrian shales and kerogens, while a certain amount of pores are above 4 nm are also existed in lower Cambrian shales, which may be contributed by smectite; ( 3)The specific surface area, pore volume and Langmuir methane sorption capacity of the lower Cambrian shales are ranging from 5.58 to 31. 96 inVg, 0.026 to 0.088 mL/g and 1.36 to 5. 3 mL/g, respectively, which are mainly controlled by TOC and smectite contents, but the effect of TOC and smectite on physical properties are quite different for the lower Cambrian shales in different regions; ( 4)The specific surface area of two Niutitang kerogens are 7. 08 and 7. 92 times than that of the shales and methane sorp-Tion capacity of kerogens arc 5.81 and 7.09 times than that of the shales, suggesting that kerogen is a main carrier of methane gas occurrence in.     

从头计算在矿物压致相变研究中的应用

在简要介绍基于密度泛函理论(DFT)的从头计算基本原理的基础上,以超高压下CaTiO3的结构变化趋势、α-磷铝矿在高压下是否非晶化的判断、ZnS发生压致相变路径的计算和FeS高压变体物性的计算为例,说明了从头计算可以解决矿物压致相变的诸多问题,如p-V状态方程的计算,相变压力pT、相变路径、各高压变体物性变化的求解以及极端高压下变体的预测等.     

一种基于HVS和DFT的栅格地图自适应数字水印算法

提出了一种适于数字栅格地图版权保护的离散傅立叶变换域自适应数字水印嵌入算法。该算法通过对数字栅格地图进行分块傅立叶变换和频谱分析,结合人类视觉系统,能够自适应地确定地图的纹理区域,将水印信息以加性法则嵌入到纹理区域的傅立叶变换域中频系数内。不同分块大小的栅格地图水印算法具有不同的鲁棒性。对2×2、4×4和8×8分块的水印算法进行了比较分析,结果表明,2×2分块水印算法不仅具有较好的透明性,而且对诸如叠加噪声、JPEG压缩、几何裁剪、图像增强等攻击均具有更好的鲁棒性,整体性能优于4×4分块和8×8分块算法。