Structural investigation of the synthetic CaAn(PO4)2 (An = Th and Np) cheralite-like phosphates

The crystallographic structures of the synthetic cheralite, CaTh(PO₄)₂, and its homolog CaNp(PO₄)₂ have been investigated by X-ray diffraction at room temperature. Rietveld analyses showed that both compounds crystallize in the monoclinic system and are isostructural to monazite LnPO₄ (Ln = La to Gd). The space group is P2₁/n (I.T. = 14) with Z = 2. The refined lattice parameters of CaTh(PO₄)₂ are a = 6.7085(8) Å, b = 6.9160(6) Å, c = 6.4152(6) Å, and β = 103.71(1)° with best fit parameters R _wp = 4.87%, R _p = 3.69% and R _B = 3.99%. For CaNp(PO₄)₂, we obtained a = 6.6509(5) Å, b = 6.8390(3) Å, c = 6.3537(8) Å, and β = 104.12(6)° and R _wp = 6.74%, R _p = 5.23%, and R _B = 6.05%. The results indicate significant distortions of bond length and angles of the PO₄ tetrahedra in CaTh(PO₄)₂ and to a lesser extent in CaNp(PO₄)₂. The structural distortions were confirmed by Raman spectroscopy of CaTh(PO₄)₂. A comparison with the isostructural compounds LnPO₄ (Ln = Ce and Sm) confirmed that the substitution of the large rare earth trivalent cations with Ca²⁺ and Th⁴⁺ introduces a distortion of the PO₄ tetrahedra.     

In situ time resolved synchrotron powder diffraction study of thaumasite

Structural changes during dehydration and subsequent decomposition in thaumasite Ca₃Si(SO₄)(CO₃)(OH)₆·12 H₂O were studied by in situ synchrotron powder diffraction between 303 and 1,098 K. Evolution of the crystal structure was observed through 28 structure refinements, by full profile Rietveld analysis performed in the P6₃ space group, between 300 and 417 K, whereupon the thaumasite structure was observed to breakdown. Within this temperature range, the cell parameters of thaumasite increased as a function of temperature in a nearly linear fashion up to about 393 K, at which temperature, a slight slope change was observed. Above 400 K, the thermogravimetric analysis revealed that the dehydration process proceeded very rapidly while the refined occupancy of water molecules dropped below a critical level, leading to instability in the thaumasite structure. At a same time, a remarkable change in the unit cell parameters occurring at about 417 K indicated that the crystal structure of thaumasite collapsed on losing the crystallization water and it turned amorphous. This result indicated that the dehydration/decomposition of thaumasite was induced by the departure of the crystallization water. At about 950 K, anhydrite and cristobalite crystallized from the thaumasite glass.     

Crystal chemistry of titanite-structured compounds: the CaTi1-x Zr x OSiO4 (x≤0.5) series

Inhomogeneous aggregates of late-stage titanite enriched in Zr have been described recently from post-magmatic parageneses in silica-undersaturated rocks. In the natural samples, simple isovalent substitution of the large Zr (^[vi]R⁴⁺=0.72 Å) for Ti (^[vi]R⁴⁺=0.605 Å) is limited to an empirical maximum of 0.25 afu (15.3 wt.% ZrO₂). As the natural material is not suitable for crystallographic study, a series of CaTi_1-xZr_xOSiO₄ titanite samples have been synthesized by standard ceramic methods at ambient pressure in air, and their crystal structure determined by Rietveld refinement of laboratory powder X-ray diffraction patterns. All of the synthetic Zr-doped titanite varieties adopt space group A2/a and consist of distorted CaO₇ polyhedra together with less distorted (Ti_1-xZr_x)O₆ octahedra and SiO₄ tetrahedra. Cell dimensions and atomic coordinates together with volumes and distortion indices are given for all polyhedra. The empirical limit for Zr substitution in synthetic (F,OH)-free titanite is 0.5 afu (29.6 wt.% ZrO₂). The existence of a Zr analogue of titanite in nature is considered to be unlikely.     

体绘制技术在地学3D GIS 可视化中的应用研究

体绘制技术是目前科学计算可视化研究的一个重要组成部分，对地质体内部属性分布的可视化有重要意义。该文针对地学研究中几何建模和属性建模同样重要的特点，基于一种矢栅一体化的混合数据模型，对地质体表面采用三角面片描述几何形状，对地质体内部采用基于八叉树的自适应网格剖分技术描述内部属性特征。对网格剖分后的体数据，采用体元投射的体绘制技术进行地质体内部属性可视化，显示出很好的效果，具有实际应用意义。     

新版建筑工程建筑面积计算规范应用探讨

GB/T 50353-2013建筑工程建筑面积计算规范于2014年7月1日开始实施,该规范是在总结原有规范基础上进行修订的,目前,新规范实施已经一年多了,依据新规范审批的建设工程陆续进入验收阶段,因此,在建筑面积测量中如何正确用好新规范显得尤为重要。本文就新规范的技术要点进行分析,以便于技术人员和管理人员正确使用新规范。     

多源空间数据融合的城市精细化管理

城市管理体量不断增大且管理对象关联繁多,已经成为影响城市可持续发展的重要问题。在全国智慧城市建设的大背景下,引用新技术提升城市精细化管理水平可以使城市的各管理单元协同、精确、及时地交换信息,形成智慧城市管理的配套方案,让有限的管理资源发挥出最大的使用效能,实现城市管理的最优化目标,促进经济的可持续发展。本文提出了地理信息系统、GPS、遥感、RFID等空间数据融合的技术方案,强调在空间信息和移动信息管理的基础上通过工作流和过程化管理,提高城市精细化管理的综合水平,为实现民众参与监督城市管理和智慧城市建设提供参考。     

基于傅里叶级数的中国沿海地区Tm模型精化研究

本文采用中国沿海地区13个探空站2010~2014年实测地表温度T_s与平均温度T_m数据,利用傅里叶级数分析法精化中国沿海地区T_m模型,并将2015年探空站实测T_m数据与精化模型进行对比检验。结果表明,精化模型在T_m探测方面具有更高的计算精度,其计算大气可降水量的误差概率分布趋近于正态分布,具有较强的稳定性。     

Characterisation of tobelite (NH4)Al2[AlSi3O10](OH)2 and ND4-tobelite (ND4)Al2[AlSi3O10](OD)2 using IR spectroscopy and Rietveld refinement of XRD spectra

Tobelite (NH₄) Al₂ [AlSi₃O₁₀] (OH)₂, the ammonium analogue of muscovite, and its deuterated form ND₄-tobelite (ND₄) Al₂ [AlSi₃O₁₀] (OD)₂ have been synthesised at 600?°C and 200 and 500 Mpa using a well homogenised, stoichiometric SiO₂-Al₂O₃ oxide mix with Al₂O₃ in excess of 5 mol% and a 25% NH₃ solution whose relative abundance was such that the amount of NH₄ ⁺ stoichiometrically available was in excess of 50%. Characterisation of both tobelite and ND₄-tobelite using IR-spectroscopy, Rietveld refinement of X-ray powder diffraction data, and electron microprobe analysis indicate that, similar to K⁺ in muscovite, the NH₄ ⁺ or ND₄ ⁺ molecule occupies the interlayer site. IR absorption bands caused by NH₄ ⁺ and ND₄ ⁺ can be explained, to a very good approximation, on the basis of T_d symmetry. Nevertheless, substantial line broadening and the occurrence of shoulders indicate a deviation from ideal T_d symmetry. However, even at 77?K, no discrete splitting of the degenerate states could be confirmed. The OH stretching frequencies observed for synthetic tobelite are quite similar to those for muscovite, indicating that the replacement of K⁺ by NH₄ ⁺ has no effect. The low FWHH of the OH bands indicate that the hydroxyl groups are well ordered within the structure. Rietveld refinement of tobelite and ND₄-tobelite indicates that all samples synthesised consist of the 3 different mica polytypes which are typical of muscovite – namely 1M (C2/m), 2M ₁ (C2/c) and 2M ₂ (C2/c). Tobelite and ND₄-tobelite synthesised at 500 Mpa principally contain the 1M polytype, whereas the principle polytype for ND₄-tobelite synthesised at 200 Mpa, is 2M ₂. Rietveld refinement of X-ray diffraction spectra for tobelite synthesised at 200 Mpa was problematic due to the very broad FWHH of the X-ray peaks indicating poor crystallinity. In comparision to synthetic muscovite, the cell dimensions observed for tobelite and its deuterated analogue are quite similar except for the lattice constant c. Due to the larger radius of NH₄ ⁺ or ND₄ ⁺ compared to K⁺ cation, the c-direction is expanded form 10.275 Å in muscovite to approximately 10.540 Å in tobelite and ND₄-tobelite.     

Crystal chemistry of tremolite–tschermakite solid solutions

Tremolite–tschermakite solid solutions have been synthesized between 700 and 850 °C and 200 and 2000 MPa. The starting materials were oxide–hydroxide mixtures and an additional 0.1–1.8 molal CaBr₂ solution. The run products were characterized using SEM, HRTEM, EMP, XRD and FTIR. The synthesized Al tremolites formed needles and lath-shaped crystals of up to 300 × 20 μm. HRTEM investigations showed that the majority of the amphiboles were well ordered. The EMP analysis revealed that the Al tremolites were solid solutions in the ternary tremolite–tschermakite–cummingtonite. The highest observed Al content was close to the composition of magnesiohornblende (X_ts=0.54). Different cummingtonite concentrations (X_cum=0.00–0.18) were observed, which generally increased with Al content. Rietveld refinements of the lattice constants showed a linear decrease of the cell parameters a and b with increasing Al content, whereas c and β increased. Small deviations from the linear behaviour were caused by variable amounts of the cummingtonite component. For pure tschermakite lattice parameters of a=9.7438(11) Å, b=17.936(14) Å, c=5.2995(3) Å, β=105.68(9)° and V=891.7 ± 1.4 ų were extrapolated by least-squares regression. Using the a and β lattice parameters for tremolite, tschermakite and cummingtonite, it was possible to derive amphibole compositions using powder XRD. IR spectra of the Al tremolites showed a total of 12 individual bands. The FWHMs of all bands increased with increasing Al content. According to their FWHMs, these bands were grouped into three band systems at 3664–3676 cm^?1 (I), 3633–3664 cm^?1 (II) and 3526–3633 cm^?1 (III). Assuming ^[6]Al substitution at M2 and/or M3 and ^[4]Al at T1, three principal different configurational groups could be assigned as local environments for the proton. I: only Si⁴⁺ at T1 and one or two Al³⁺ at M2 and/or M3_far, II: one Al³⁺ at T1 and one to three Al³⁺ at M2 and/or at M3_far, III: either Al³⁺ on M3_near and/or two Al³⁺ on T1 and additional one to four Al³⁺ at M2. It is assumed that these three configurational groups correspond to the three groups of observed bands. This was quantitativly supported by Monte-Carlo simulations. A model with random distribution at M2 and M3 including Al avoidance at tetrahedral and octahedral sites yielded the best agreement with the spectroscopical results.     

Improving the efficiency of ant algorithms using adaptive refinement: Application to storm water network design

The ant algorithm is a new evolutionary optimization method proposed for the solution of discrete combinatorial optimization problems. Many engineering optimization problems involve decision variables of continuous nature. Application of the ant algorithm to the optimization of these continuous problems requires discretization of the continuous search space, thereby reducing the underlying continuous problem to a discrete optimization problem. The level of discretization of the continuous search space, however, could present some problems. Generally, coarse discretization of the continuous design variables could adversely affect the quality of the final solution while finer discretization would enlarge the scale of the problem leading to higher computation cost and, occasionally, to low quality solutions. An adaptive refinement procedure is introduced in this paper as a remedy for the problem just outlined. The method is based on the idea of limiting the originally wide search space to a smaller one once a locally converged solution is obtained. The smaller search space is designed to contain the locally optimum solution at its center. The resulting search space is discretized and a completely new search is conducted to find a better solution. The procedure is continued until no improvement can be made by further refinement. The method is applied to a benchmark problem in storm water network design discipline and the results are compared with those of existing methods. The method is shown to be very effective and efficient regarding the optimality of the solution, and the convergence characteristics of the resulting ant algorithm. Furthermore, the method proves itself capable of finding an optimal, or near-optimal solution, independent of the discretization level and the size of the colony used.