First principles study of post-boron carbide phases with icosahedra broken

Boron carbide (B4C) is a rhombic structure composed of icosahedra and atomic chains, which has an important application in armored materials. The application of B4C under super high pressure without failure is a hot spot of research. Previous studies have unmasked the essential cause of B4C failure, i.e., its structure will change subjected to impact, especially under the non-hydrostatic pressure and shear stress. However, the change of structure has not been clearly understood nor accurately determined. Here in this paper, we propose several B4C polymorphs including B4C high pressure phases with non-icosahedra, which are denoted as post-B4C and their structures are formed due to icosahedra broken and may be obtained through high pressure and high temperature (HPHT). The research of their physical properties indicates that these B4C polymorphs have outstanding mechanical and electrical properties. For instance, aP10, mC10, mP20, and oP10-B4C are conductive superhard materials. We hope that our research will enrich the cognition of high pressure structural deformation of B4C and broaden the application scope of B4C.

Bimetallic synergistic Pd-Pt icosahedra as highly active peroxidase-like mimics for colorimetric analysis

Thanks to the synergistic effect,the bimetallic catalysts show better catalytic activity than the single metal cat-alysts and become a focus of research in heterogeneous catalysis.In this study,we successfully prepared Pd-Pt icosahedra which show high peroxidase-like activity under the synergistic effects of Pd and Pt.V max of the Pd-Pt icosahedra was significantly enhanced by 1.66 times for 3,3’,5,5’-tetramethylbenzidine(TMB)as the substrate and 1.23 times for H_(2)O_(2) as the substrate,compared to that of the Pd icosahedra alone.By harnessing the supe-rior peroxidase-like activity of Pd-Pt icosahedra,we successfully utilized Pd-Pt icosahedral nanozymes in various biological analyses based on colorimetry.In most cases,using a Pd-Pt icosahedra/H_(2)O_(2)/TMB system,glucose,glutathione(GSH),acid phosphatase(ACP),and alkaline phosphatase(ALP)were detected over a wide range of 0.05∼0.20 mM,0∼20 mM,0∼10 U/L and 0∼12 U/L.In this study,we prepared a novel bimetallic nanozyme that exhibited excellent peroxidase-like activity owing to the bimetallic synergistic effect,thus demonstrating the promising potential of Pd-Pt icosahedra in the field of bioanalysis.

液态Ni原子团簇演变的计算机模拟

采用常温常压分子动力学模拟技术 ,模拟了液态Ni中原子团簇在快速凝固条件下的演变过程 ,模型采用TB作用势。采用偶分布函数、键对和多面体等结构参数来描述快速凝固条件下团簇种类和数量的变化 ,并将团簇结构可视化。在 2 0 0 0K下 ,液态Ni中团簇数量较少 ,由一定数量的 15 5 1、144 1及 16 6 1键对所形成的缺陷二十面体构成 ;在快速冷却条件下 ,团簇的数量随温度的降低不断增加 ,且出现由 12个 15 5 1键型所形成的完整二十面体团簇 。

超大陆裂解几何学研究新思路——截顶正二十面体模型的应用

截顶正二十面体是目前应用广泛的球体张拉整体结构模型之一。它具有60个顶点,12个五边形边,20个六边形面。球壳在均匀的伸展状态下,沿该模型的棱的方位最容易裂开。前人从全球规模的角度出发,用截顶正二十面体模型解释了劳仑大陆以及冈瓦纳超大陆裂解时期全球范围内的伸展构造组合的展布,包括裂谷系、非造山岩浆活动和岩墙群。本文在前人的基础上,用该模型解释了现代大洋中脊分布、东非—红海—亚丁湾裂谷系的平面几何形态以及华北克拉通1.80Ga裂谷系分布。根据该模型进行计算,得出半径为单位1的该模型的棱长为23.3°,带入地球平均半径则得全球最长直线裂谷的长度为2589.53km,同时得到五边形和六边形的顶角分别为111.4°和124.3o由此,超过该长度的裂谷将以120°左右的夹角拐弯。该模型能解释大范围伸展构造组合的分布规律。

Harmony Is Cause—Not Consequence—Of the Quantum

Einstein claimed Bohr’s theory is incomplete: “the wave function does not provide a complete description of the physical reality” [1]. Their views represent two physics in schism [2] [3]. Quanta are fundamental. The theory of diffraction in quasicrystals, that is summarized here, is falsifiable and verified. The quanta are not only harmonic;but harmonic in dual series: geometric and linear. Many have believed the quantum is real;rather than conceptual and axiomatic. The quasicrystal proves its reality.

Physical Quanta in Quasicrystal Diffraction

Diffraction in quasicrystals is in irrational and geometric series with icosahedral point group symmetry. None of these features are allowed in Bragg diffraction, so a special theory is required. By means of a hierarchic model, the present work displays exact agreement between an analytic metric, with a numeric description of diffraction in quasicrystals—one that is founded on quasi-structure-factors that are completely indexed in 3-dimensions. At the quasi-Bragg condition, the steady state wave function of incident radiation is used to show how resonant response, in metrical space and time, enables coherent interaction between the periodic wave packet and hierarchic quasicrystal. The quasi-Bloch wave is invariant about all translations , where is the quasi-lattice parameter. This is numerically derived, analyzed, measured, verified and complete. The hierarchic model is mapped in reverse density contrast, and matches the pattern and dimensions of phase-contrast, optimum-defocus images. Four tiers in the hierarchy of icosahedra are confirmed, along with randomization of higher order patterns when the specimen foil is oriented only degrees off the horizontal. This explains why images have been falsely described as having “no translational symmetry”.

运用数字暗场和结构重构方法测定FePt纳米粒子的正二十面体结构(英文)

小粒子结构一直是人们关注的研究热点,上世纪70年代运用暗场像技术发现了具有多重孪晶结构的正二十面体和正十面体结构。近年来,人们已经能够合成直径只有几纳米、结构复杂的纳米粒子,传统的高分辨像和衍射等方法难以获得这些纳米粒子的结构。本文以直径约6nm的FePt粒子为研究对象,通过系列欠焦像波函数重构获得了该粒子亚埃分辨率高分辨相位像,并对该相位像进行了数字暗场像分析研究,通过结构重构并结合高分辨像模拟测定该粒子具有二十面体结构,为确定具有复杂结构的纳米粒子结构提供了一种新途径。

Wave Harmonization in Hierarchic Quasicrystals by the Analytic Metric

Thirty seven years after the discovery of quasicrystals, their diffraction is completely described by harmonization between the sine wave probe with hierarchic translational symmetry in a structure that is often called quasiperiodic. The diffraction occurs in geometric series that is a special case of the Fibonacci sequence. Its members are irrational. When substitution is made for the golden section τ by the semi-integral value 1.5, a coherent set of rational numbers maps the sequence. Then the square of corresponding ratios is a metric that harmonizes the sine wave probe with the hierarchic structure, and the quasi-Bragg angle adjusts accordingly. From this fact follows a consistent description of structure, diffraction and measurement.

Complete Solution for Quasicrystals

A set of discoveries are described that complete the structural model and diffraction theory for quasicrystals. The irrational diffraction indices critically oppose Bragg diffraction. We analyze them as partly rational;while the irrational part determines the metric that is necessary for measurement. The measurement is verified by consistency with the measured lattice parameter, now corrected with the metric and index. There is translational symmetry and it is hierarchic, as is demonstrated by phase-contrast, optimum-defocus imaging. In Bragg’s law, orders are integral, periodic and harmonic;we demonstrate harmonic quasi-Bloch waves despite the diffraction in irrational, geometric series. The harmonicity is both local and long range. A breakthrough in understanding came from a modified structure factor that features independence from scattering angle. Diffraction is found to occur at a given “quasi-Bragg condition” that depends on the special metric. This is now analyzed and measured and verified: the metric function is derived from the irrational part of the index in three dimensions. The inverse of the function is exactly equal to the metric that was first discovered independently by means of “quasi-structure factors”. These are consistent with all structural measurements, including diffraction by the quasicrystal, and with the measured lattice parameter.

Quasicrystals’ Resonant Response with Translational Symmetry

Diffraction in quasicrystals is in logarithmic order and icosahedral point group symmetry. Neither of these features are allowed in Bragg diffraction, so a special theory is required. The present work displays exact agreement between the analytic metric with a numeric description of diffraction in quasicrystals that is based on quasi-structure factors. So far, we treated the hierarchic structure as ideal;now, we detail the theory by including two significant features: firstly, the steady state wave function of the incident radiation demonstrates how harmonics, in metrical space and time, enable coherent interaction between the periodic wave packet and hierarchic quasicrystal;secondly, mapping of the hierarchic structure for any influence of defects will allow estimation of possible error margins in the analysis. The hierarchic structure has the required logarithmic periodicity: superclusters, containing about 103 atoms, convincingly map phase contrast images;while higher orders leave space for subsidiary speculation. The diffraction is completely explained for the first time.

Real Quanta and Continuous Reduction

Previous theories of quasicrystal diffraction have called it “Bragg diffraction in Fibonacci sequence and 6 dimensions”. This is a misnomer, because quasicrystal diffraction is not in integral linear order n where nλ= 2dsin(θ) as in all crystal diffraction;but in irrational, geometric series τm, that are now properly indexed, simulated and verified in 3 dimensions. The diffraction is due not to mathematical axiom, but to the physical property of dual harmony of the probe, scattering on the hierarchic structure in the scattering solid. By applying this property to the postulates of quantum theory, it emerges that the 3rd postulate (continuous and definite) contradicts the 4th (instantaneous and indefinite). The latter also contradicts Heisenberg’s “limit”. In fact, the implied postulates of probability amplitude describe hidden variables that are universally recognized, in all sensitive measurement, by records of error bars. The hidden variables include momentum quanta, in quasicrystal diffraction, that are continuous and definite. A revision of the 4th postulate is proposed.

Teo的C^2模型与其它稠合规则之间关系的研究

提出了一个稠合型簇合物的稠合规则,讨论了唐氏拓扑结构规则和Mingos稠合规则的推广,扩大了两个稠合规则的应用范围。研究了在稠合型簇合物中Teo的C2模型与Mingos稠合规则、推广的唐氏拓扑结构规则和本文提出的稠合规则之间的关系。同时,利用提出的稠合型簇合物的稠合规则导出了超级簇合物"clusters of clusters"中原子和电子之间存在的魔数关系。

磁控溅射Al-Mg-B薄膜成分优化

采用多靶磁控共溅射技术,利用高纯度Al,Mg和B单质靶材为溅射源,室温下在单晶Si(100)表面上成功制备了低摩擦系数的非晶态Al-Mg-B硬质薄膜.通过改变Al/Mg混合靶体积配比及靶材溅射功率来调控薄膜成分,最终制备的Al-Mg-B薄膜成分接近AlMgB_(14)相的元素成分比,其Vickers硬度约为32 GPa.XRD及HR-TEM分析表明.制备的薄膜均为非晶态XPS测试表明薄膜内部存在B-B及Al-B单键;FTIR进一步测试表明,在波数1100 cm^(-1)处出现较为明显的振动吸收峰,证明制备的薄膜中含有B_(12)二十面体结构,这也是薄膜具有超硬性的主要原因.薄膜摩擦磨损测试表明薄膜摩擦系数在0.07左右.

Atomic packing and short-to-medium range order evolution of Zr-Pd metallic glass

A larger-scale Zr70Pd30 alloy system has been simulated using molecular dynamics (MD) to investigate structure evolution in Zr70Pd30 metallic glass. The simulated pair distribution function of Zr70Pd30 metallic glass agrees well with the experimental results. Voronoi polyhedron analysis indicates that the icosahedra are not randomly distributed in space,but form characteristic intercrossed icosahedral clusters with medium-range order. Intercrossed icosahedral clusters are the dominant local configurations in Zr70Pd30 metallic glass and probably cause the quasicrystalline phase discovered in Zr70Pd30 metallic glass.