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粉末衍射原始数据存档在一个精心策划的材料科学应用数据库中的重要性

Soorya Kabekkodu¹, Thomas Blanton¹

¹International Centre for Diffraction Data, 12 Campus Blvd., Newtown Square, Pennsylvania 19073, USA.

Acta crystallographica Section B, Structural science, crystal engineering and materials

|September 2, 2024

概括

研究人员正在为材料科学应用存档原粉衍射数据. 国际衍射数据中心 (ICDD) 将在其2025年数据库中发布超过20800个原始X射线衍射模式.

科学领域:

晶体学晶体学是指结晶学.
材料科学材料科学材料科学
数据归档数据归档

背景情况:

晶体学和材料科学界对原始衍射数据的需求日益增加.
与单晶数据相比,存档原始粉末衍射数据存在独特的挑战.
对于分析具有复杂特征的材料,如较差的晶度或微观结构变化等,原粉衍射数据至关重要.

研究的目的:

概述国际衍射数据中心 (ICDD) 在存档原始粉末X射线衍射数据方面的倡议和进展.
为了突出在粉末衍射文件 (PDF) 数据库中包含原始粉末衍射数据.
通知科学界关于即将于2025年发布的PDF-5+数据库.

主要方法:

存档原始粉末的X射线衍射数据.
将存档数据集成到粉末衍射文件 (PDF) 数据库中.
为即将发布的数据库版本编制大量的原始衍射模式集合.

主要成果:

国际衍射数据中心 (ICDD) 在存档原粉X射线衍射数据方面取得了重大进展.
粉末衍射文件 (PDF) 数据库将包括大量的原始衍射模式.
在2025年发布的PDF-5+数据库中,将有超过20800个原始粉末衍射模式.

结论:

存档原粉衍射数据对于推进材料科学研究至关重要.
国际疾病预防控制局的努力提高了分析具有挑战性的材料的数据可访问性.
即将发布的PDF-5+版本将为科学界提供一个有价值的资源.

关键词:

粉末衍射文件粉末衍射文件阶段识别阶段的识别.粉末衍射衍射的方法原始数据原始数据

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