The equations for calculating diffraction profiles for bent crystals are revisited for both meridional and sagittal bending. Two approximated methods for computing diffraction profiles are treated: multilamellar and Penning-Polder. A common treatment of crystal anisotropy is included in these models. The formulation presented is implemented into the XOP package, completing and updating the crystal module that simulates diffraction profiles for perfect, mosaic and now distorted crystals by elastic bending.
Anomalous Lattice Behavior of Vanadium Pentaoxide (V2O5): X- Ray Diffraction, Inelastic Neutron Scattering and ab-initio Lattice Dynamics
本文介绍了层状五氧化二钒（V2 O 5）的结构和动力学研究。随温度变化的X射线衍射测量结果表明，在12 ~ 853 K范围内，样品具有高度的各向异性和反常的热膨胀。结果表明，与以往的透射电镜（TEM）和电子能量损失谱（EELS）实验结果相反，未发现α-V2 O 5发生结构相变或分解的迹象。非弹性中子散射测量进行了高达673 K证实了我们的X射线衍射测量的结果。实验数据的分析进行了从头计算晶格动力学计算。通过从头计算揭示了范德华色散和Hubbard相互作用对结构和动力学的重要作用。计算得到的各向异性热膨胀行为与温度依赖的X射线衍射结果吻合较好.根据计算得到的各向异性的Grüneisen参数和弹性系数讨论了各向异性热膨胀和各向异性线性压缩的机理。计算得到的V2 O 5各相的吉布斯自由能用于理解该化合物的高温高压相图。弹性常数（C_（66））随压力的软化表明，在压力作用下α相转变为\b{eta}相的可能是剪切机制。
Diffraction microstrain in nanocrystalline solids under load - heterogeneous medium approach
本文叙述了在单轴外载荷作用下，具有各向异性弹性的多晶体中X射线微应变的计算。该结果已经发表在Europhysics Letters 89，66002（2010）的文章“Microstrain in nanocrystalline solids under load by virtual diffraction”中。目前的信息作为手稿包的一部分提交给欧洲物理学快报，并提供给推荐发表论文的评论员。
Understanding the anisotropic response of $β$-Ga$_2$O$_3$ to ion implantation
INESC Microsystems and Nanotechnology（微电子与纳米技术研究所）；Institute for Plasmas and Nuclear Fusion, Instituto Superior Técnico, University of Lisbon（里斯本大学高等理工学院等离子体与核聚变研究所）；Department of Physics, University of Helsinki（赫尔辛基大学物理系）；Department of Nuclear Science and Engineering, Instituto Superior Técnico, University of Lisbon（里斯本大学高等理工学院核科学与工程系）；Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿罗斯多夫亥姆霍兹中心离子束物理与材料研究所）；Centre for Nuclear Sciences and Technologies, Instituto Superior Técnico, University of Lisbon（里斯本大学高等理工学院核科学与技术中心）；i3N, Department of Physics, University of Aveiro（阿威罗大学物理系纳米科学研究所）
Magnetoelastic and thermal effects in the BiMn2O5 lattice: a high-resolution x-ray diffraction study
高分辨率同步辐射X射线衍射测量进行单晶和粉末样品的BiMn 2 O 5。发现T_{N} =38 $ K and 100 K, suggesting that a low-energy lattice excitation may be responsible for the lattice expansion in this temperature range. Between T* ~ 65 K and T_{N}, all lattice parameters showed incipient magnetoelastic effects, due to short-range spin correlations. An anisotropic strain along the a-direction was also observed below T*. Below T_{N}, a relatively large contraction of the a-parameter following the square of the average sublattice magnetization of Mn was found, indicating that a second-order spin hamiltonian accounts for the magnetic…
Crystal Shape and Lattice Deformation in Powder Diffraction
Saudi Aramco（沙特阿美）；Diamond Light Source (United Kingdom)（英国钻石光源）；Indiana University Bloomington（印第安纳大学布鲁明顿分校）；Friedrich-Alexander-Universität Erlangen-Nürnberg（埃尔朗根-纽伦堡弗里德里希·亚历山大大学）
Magnetization, crystal structure and anisotropic thermal expansion of single-crystal SrEr2O4
采用PPMS测量和高分辨率同步辐射X射线粉末衍射研究了近化学计量比的Sr $_{1.04(3)}$ Er $_{2.09(6)}$ O $_{4.00(1)}$单晶的磁化强度、晶体结构和热膨胀。没有证据表明，任何结构相变，甚至高达500 K。晶格常数和晶胞体积的平均热膨胀与仅考虑声子对绝缘体的贡献的一阶Grüneisen近似一致，显示出沿晶体学\emph{a}、\emph{b}和\emph{c}轴的各向异性特征。我们的磁化强度测量表明，在低于$\sim$ 15 K的温度下出现明显的磁挫挫，反铁磁关联可以持续到300 K。
Pressure-Induced Irreversible Disorder in $β^{\prime}$-Mn$_3$(PO$_4$)$_2$: A High-Pressure X-ray Diffraction and Density-Functional Theory Study
Federal University of Rio Grande do Norte（北里奥格兰德联邦大学）；Universitat de Valencia（瓦伦西亚大学）；Geosciences Barcelona (geo3bcn-CSIC)（巴塞罗那地球科学研究所（CSIC））；Universidad de La Laguna（拉各斯大学）；European Synchrotron Radiation Facility（欧洲同步辐射装置）
