（BN）n及SiB（n-1）Nn（n=2-11）稳定结构的研究

利用遗传算法及Gastreich提出的经验势函数,研究了（BN）n（n=2-11）和SiBn-1Nn（n=2-11）团簇的可能稳定结构,对能量较低的异构体在HF/STO-3G水平进行优化,得到了（BN）n（n=2-11）和SiBn-1Nn（n=2-11）团簇稳定结构单环及线状结构,并进一步分析了单环的结构特征及相对稳定性。     

温度、应变率和空位缺陷对氮化硼纳米管压缩性能的影响

采用分子动力学方法,分别模拟了完好的和含有缺陷的氮化硼纳米管的轴向压缩过程。原子间的相互作用采用Tersoff多体势函数来描述。结果表明,同尺寸的锯齿型氮化硼纳米管的临界轴向压缩强度高于扶手型氮化硼纳米管,这与碳纳米管的研究结果一致。发现纳米管的压缩强度,如临界轴向内力在低温下受温度影响明显,并且和应变率的大小有关。然而,应变率对纳米管的弹性变形没有影响。另外,还发现空位缺陷降低了纳米管的力学性能。与完好的纳米管相比,含有缺陷的纳米管轴向压缩强度对于温度的影响并不敏感。     

IR-spectra and phases structure of sialons

IR-spectra of Si–Al–O–N system ceramic materials with prevailing phase maintenance—X-phase, β-sialon, 15R obtained by carbothermal reduction and simultaneous nitration of kaolin at various proportions of kaolin and carbon were studied. Complex contours of absorption bands are divided into separate components. Separate components contours are approximated with Gauss function. Integral intensities of absorption bands are calculated. The totality of IR-spectra data of silicon and aluminium nitride absorption spectra, corundum as well as kaolin absorption spectra was used for interpretation of sialon spectra. It was shown that IR spectroscopy data correlate well with chemical structure of examined sialons and allow to obtain information enlarging X-ray data.     

大气温度起伏谱的测量

用直径1μm和10μm金属丝分别测量了大气温度起伏功率谱,提出了测量湍流外尺度的方法。实测结果表明：在复杂的光传输路径上至少有50%的温度谱不符合Kolmogorov的－5/3定律;用直径1μm丝进行单点测量的C2n和直径10μm丝进行双点测量的C2n较为一致;80%的外尺度不超过7m。     

Analyse von synthetischem Bornitrid durch Elektronenbeugung

Ohne Zusammenfassung

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Analysis of synthetic boron nitride by electron diffraction

     

（Ca,Mg）—Sialon陶瓷在空气及水润滑条件下的磨损机理研究

利用ＳＲＶ球－盘磨损试验机考察了一种（Ｃａ，Ｍｇ）－Ｓｉａｌｏｎ陶瓷在空气及水中的摩擦学性能，并采用ＥＰＭＡ，ＳＥＭ，ＥＤＡＸ以及ＸＰＳ等分析手段对其磨损机理做了进一步研究。结果表明：（Ｃａ，Ｍｇ）－Ｓｉａｌｏｎ陶瓷在水中比在空气中具有更低的摩擦因数，但具有较高的磨损体积损失。     

掺杂B_nN_n(n=12,16,20,24,28)团簇的生成热

中等尺寸的硼氮富勒烯笼与碳笼富勒烯相似,具有纳米尺度的球形内包空间,应该可以形成内包原子的笼状包合物,且无论从理论研究,还是从应用研究上讲都还处于起步阶段.我们采用第一性原理方法计算了第一、二、三、四周期内各元素原子作为M原子,分别构建M@B_nN_n(n=12,16,20)包合物并计算结合能.发现当硼氮富勒烯笼直径较小时,不同元素结合能的大小规律与原子半径的规律相符.副族元素的Mn、Fe、Co和Ni较其它元素的包合物稳定性明显增加.     

Effects of nickel on the crystallization of Zr70Cu20Ni10 amorphous alloy

Differential scanning calorimetry (DSC) and x-ray diffraction (XRD) are employed to investigate the effects of nickel on the crystallization of the amorphous Zr₇₀Cu₂₀Ni₁₀ alloy. We have found that the crystallization process of the amorphous Zr₇₀Cu₂₀Ni₁₀ alloy is strongly influenced by the addition of nickel. Addition of 10 at% Ni to the Zr₇₀Cu₃₀ amorphous alloy makes the crystallization process proceed from a single-stage mode to a double-stage mode. The activation energy for crystallization of the amorphous Zr₇₀Cu₂₀Ni₁₀ alloy is calculated to be about 388kJ·mol^-1 on the basis of the Kissinger equation. The effects of nickel on the crystallization of the amorphous Zr₇₀Cu₂₀Ni₁₀ alloy are discussed in terms of the genetics of metals.     

CRYSTAL STRUCTURE AND MAGNETIC PROPERTIES OF La1.2Sr1.8-xCaxMn2O7

The effect of divalent cation substitution on the structure and magnetic properties of La_1.2Sr_1.8-xCa_xMn₂O₇ (x = 0－0.900) is investigated in this paper. Partly replacing divalent cation Sr²⁺ by Ca²⁺ ions results in the weakening and then disappearance of long-range ferromagnetic ordering, and the formation of spin canting and low-temperature spin-glass. Based on structural analysis by Rietveld profile fitting, we suggest that this variation of magnetic property be related to a Jahn－Teller-type attice distortion of MnO₆ octahedra due to the introduction of the smaller sized Ca²⁺ ions.     

碳掺杂硼氮纳米管电子场发射的第一性原理研究

对闭口硼氮纳米管（BNNT）顶层掺碳体系,运用第一性原理研究了电子场发射性能.结果表明,掺碳的BNNT体系电子结构变化显著;外电场愈强,体系态密度向低能端移动幅度愈大,且最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能隙愈小.体系态密度和局域态密度,HOMO和LUMO及其能隙分析一致表明,各种碳掺杂体系中C_eqBNNT的场发射性能最佳. 关键词： 硼氮纳米管 碳掺杂 第一性原理