Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search using simulated annealing, even when they are insufficient for structure determination by themselves (N. Tsujimoto et al., Phys. Rev. Materials 2, 053801 (2018)). In the method, the XRD data are assimilated into the simulation by adding a penalty function to the physical potential energy, where we used a crystallinity-type penalty function defined by the difference between experimental and simulated diffraction angles. To improve the success rate and noise robustness, we introduce a correlation-coefficient-type penalty function adaptable to XRD data with significant experimental noise. We apply the new penalty function to SiO$_2$ coesite and $ε$-Zn(OH)$_2$ to determine its effectiveness in the data assimilation method.
Nanoparticle size distribution estimation by full-pattern powder diffraction analysis
随着科学和技术对纳米粒子的兴趣日益增加，对快速、高效和精确的表征技术的需求也越来越大。粉末衍射是一种非常有效的实验方法，因为它是直接和非破坏性的。然而，它用于提取关于非常小的颗粒的信息，使一些常见的晶体学近似值达到或超过其有效性极限。重点讨论了粉末衍射谱的计算方法，重点讨论了具有对数正态分布的球形颗粒，其目标是确定粒度分布参数。作为实例，分析20-nm CeO $_{2}$样品。
Low-temperature phases in Pb(Zr0.52Ti0.48)O3: A neutron powder diffraction study
一个中子粉末衍射研究已经进行了Pb（Zr0.52Ti0.48）O3，以解决正在进行的争议的性质，这种强压电和技术上重要的材料的低温结构。在20 K下详细和系统的Rietveld分析的结果与分别具有空间群Cm和Ic的两个单斜相以大约4：1的比例共存一致，因此支持Noheda等人最近的电子衍射研究的发现[Phys. Rev. B 66，060103（2002）]。将结果与最近Hatch等人[Phys. Rev. B 65，212101（2002）]和Frantti等人[Phys. Rev. B 66，064108（2002）]对相同标称成分的材料进行的两项相互冲突的中子粉末衍射研究的结果进行了比较。
Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver
DP Technology（DP科技）；Zhongguancun Academy（中关村学院）；The Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所凝聚态物理北京实验室）；Shanghai Jiao Tong University（上海交通大学）；National Center for Nanoscience and Technology（国家纳米科学中心）；AI for Science Institute（人工智能科学研究所）；Center for Machine Learning Research, Peking University（北京大学机器学习研究中心）；School of Chemistry, Sun Yat-sen University（中山大学化学学院）；Institute for AIR, Tsinghua University（清华大学人工智能研究院）；Gaoling School of Artificial Intelligence, Renmin University of China（中国人民大学高瓴人工智能学院）；College of Chemistry and Chemical Engineering, Xiamen University（厦门大学化学化工学院）；Institute of Artificial Intelligence, Xiamen University（厦门大学人工智能研究院）；School of Electronic Engineering and Computer Science, Peking University（北京大学电子工程与计算机科学学院）
Confirmation of the monoclinic Cc space group for the ground state phase of Pb(Zr0.525Ti0.475)O3 (PZT525): A Combined Synchrotron X-Ray and Neutron Powder Diffraction Study
Structural properties in Sr0.61a0.39Nb2O6 in the temperature range 10 K to 500 K investigated by high-resolution neutron powder diffraction and specific heat measurements
Antiferrodistortive Phase Transition in Pseudorhombohedral (Pb0.94Sr0.06)(Zr0.550Ti0.450)O3 : A Combined Synchrotron x-ray and Neutron Powder Diffraction Study
A historical introduction to the symmetries of magnetic structures: Part 1. Early quantum theory, neutron powder diffraction and the colored space groups
Spinodal decomposition versus classical gamma-prime nucleation in a nickel-base superalloy powder: An in-situ neutron diffraction and atomic-scale analysis
Investigation of the magnetic ground state of GaV$_4$S$_8$ using powder neutron diffraction
用交流磁化率和粉末中子衍射研究了多晶Néel skyrmion宿主材料GaV $_4$ S $_8$的磁性基态。在没有外加磁场的情况下，Ga V $_4$ S $_8$在13 K以下经历从顺磁性到摆线态的转变，然后在6 K以下经历类铁磁性的转变。从交流磁化率和粉末中子衍射的证据，我们已经确定了相称的磁性结构在1.5 K，与有序的磁矩$0.23(2)~μ_{\mathrm{B}}$的V1网站和$0.22(1)~μ_{\mathrm{B}}$的V2网站。这些磁矩具有类似铁磁的排列，但V2位上的磁矩以39（8）$^{\circ}$倾斜远离V $_4$簇。在6和13 K之间存在的无公度磁相，我们提供了一个彻底和仔细的分析，这种材料所表现出的摆线磁结构，使用粉末中子衍射。
A high resolution synchrotron x-ray powder diffraction study of the incommensurate modulation in the martensite phase of Ni2MnGa: Evidence for nearly 7M modulation and phason broadening
PowderLine: a programmatic powder diffraction analysis application
National Synchrotron Light Source II, Brookhaven National Laboratory（美国国家同步光源二号，布鲁海文国家实验室）；Materials Science and Engineering, University of Florida（佛罗里达大学材料科学与工程）
Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science
Faculty of Mechanical Engineering, Czech Technical University in Prague（布拉格捷克理工大学机械工程学院）；Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague（布拉格捷克理工大学核科学与物理工程学院）；FZU – Institute of Physics of the Czech Academy of Sciences（捷克科学院物理研究所）
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）
X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；Condensed Matter Physics Data Center, Chinese Academy of Sciences（中国科学院凝聚态物理数据中心）；Shanghai Artificial Intelligence Laboratory（上海人工智能实验室）；University of Science and Technology of China（中国科学技术大学）；Fudan University（复旦大学）
Ab-initio Crystal Structure Determination from Powder X-Ray Diffraction
University of North Carolina at Charlotte（北卡罗来纳大学夏洛特分校）；North Carolina Battery Complexity, Autonomous Vehicle and Electrification (BATT CAVE) Research Center（北卡罗来纳电池复杂性、自动驾驶与电气化（BATT CAVE）研究中心）
In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data
Enhancement of SHG efficiency by urea doping in ZTS single crystals and its correlation with crystalline perfection revealed by Kurtz powder and high-resolution X-ray diffraction methods
Machine learning magnetic interactions from neutron powder diffraction data
School of Physics, Georgia Institute of Technology（佐治亚理工学院物理学院）；Neutron Scattering Division, Oak Ridge National Laboratory（橡树岭国家实验室中子散射部）；Materials Science and Technology Division, Oak Ridge National Laboratory（橡树岭国家实验室材料科学与技术部）
