Pub Date : 2025-02-01DOI: 10.1107/S1600576724012366
Vasily Punegov
X-ray diffraction in a crystal with lattice strains is studied theoretically using two-dimensional recurrence relations in Laue geometry. Based on these relations, an algorithm for calculating the coherent scattering intensity near a reciprocal-lattice node is developed. Simulation of reciprocal-space mapping was performed for a model of a silicon crystal with Si(Al) thermomigration channels. The change in reciprocal-space maps is shown depending on the strain magnitude in the channel and scanning of the X-ray beam along the input surface of the crystal.
{"title":"Reciprocal-space mapping calculations of X-ray Laue diffraction in a crystal with thermomigration channels","authors":"Vasily Punegov","doi":"10.1107/S1600576724012366","DOIUrl":"https://doi.org/10.1107/S1600576724012366","url":null,"abstract":"<p>X-ray diffraction in a crystal with lattice strains is studied theoretically using two-dimensional recurrence relations in Laue geometry. Based on these relations, an algorithm for calculating the coherent scattering intensity near a reciprocal-lattice node is developed. Simulation of reciprocal-space mapping was performed for a model of a silicon crystal with Si(Al) thermomigration channels. The change in reciprocal-space maps is shown depending on the strain magnitude in the channel and scanning of the X-ray beam along the input surface of the crystal.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"260-268"},"PeriodicalIF":5.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143243818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1107/S1600576724012160
Shihui Chang, Binfeng Lv, Wanting Yang, Cheng Dong, Nebil A. Katcho, Shixun Cao, Jincang Zhang, Juan Rodriguez-Carvajal, Zhenjie Feng
In the burgeoning era of materials genomics, the need for fast and accurate X-ray diffraction (XRD) analysis has never been greater. To accommodate the rapid data generation of high-throughput XRD experiments, a new and powerful computer program, iPowder, has been developed. Not only does it have an efficient and straightforward graphical user interface but it also excels in high-throughput data analysis. The main function of the program is the rapid processing of datasets. This paper presents the convenient functionalities provided by iPowder for high-throughput XRD data analysis.
{"title":"iPowder: advanced software for automated high-throughput X-ray diffraction analysis","authors":"Shihui Chang, Binfeng Lv, Wanting Yang, Cheng Dong, Nebil A. Katcho, Shixun Cao, Jincang Zhang, Juan Rodriguez-Carvajal, Zhenjie Feng","doi":"10.1107/S1600576724012160","DOIUrl":"https://doi.org/10.1107/S1600576724012160","url":null,"abstract":"<p>In the burgeoning era of materials genomics, the need for fast and accurate X-ray diffraction (XRD) analysis has never been greater. To accommodate the rapid data generation of high-throughput XRD experiments, a new and powerful computer program, <i>iPowder</i>, has been developed. Not only does it have an efficient and straightforward graphical user interface but it also excels in high-throughput data analysis. The main function of the program is the rapid processing of datasets. This paper presents the convenient functionalities provided by <i>iPowder</i> for high-throughput XRD data analysis.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"296-301"},"PeriodicalIF":5.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143243820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The subsurface dynamics of dislocations are essential to many properties of bulk crystalline materials. However, it is challenging to characterize a bulk crystal by conventional transmission electron microscopy (TEM) due to the limited penetration depth of electrons. A novel X-ray imaging technique – dark-field X-ray microscopy (DFXM) – was developed to image hierarchical dislocation structures in bulk crystals. While today's DFXM can effectively map the line structures of dislocations, it is still challenging to quantify the Burgers vectors, the key characterization governing the dislocation behaviors. We extend the `invisibility criterion' formalism from the TEM theory to the geometrical-optics model of DFXM and demonstrate the consistency between DFXM and dark-field TEM using multi-diffraction-peak imaging for a single edge dislocation. Due to the practical difficulty of multi-peak DFXM experiments, we further study how the Burgers vector effect is encoded for a single-peak DFXM experiment. Using the geometrical-optics DFXM simulation, we explore the asymmetry of rocking tilt scans at different rolling tilts and develop a new method to characterize the Burgers vector. The conclusions of this study advance our understanding of the use of DFXM in characterizing individual dislocations, enabling the connection from bulk DFXM imaging to dislocation mechanics.
{"title":"Measuring the Burgers vector of dislocations with dark-field X-ray microscopy","authors":"Dayeeta Pal, Yifan Wang, Ramya Gurunathan, Leora Dresselhaus-Marais","doi":"10.1107/S1600576724011968","DOIUrl":"https://doi.org/10.1107/S1600576724011968","url":null,"abstract":"<p>The subsurface dynamics of dislocations are essential to many properties of bulk crystalline materials. However, it is challenging to characterize a bulk crystal by conventional transmission electron microscopy (TEM) due to the limited penetration depth of electrons. A novel X-ray imaging technique – dark-field X-ray microscopy (DFXM) – was developed to image hierarchical dislocation structures in bulk crystals. While today's DFXM can effectively map the line structures of dislocations, it is still challenging to quantify the Burgers vectors, the key characterization governing the dislocation behaviors. We extend the `invisibility criterion' formalism from the TEM theory to the geometrical-optics model of DFXM and demonstrate the consistency between DFXM and dark-field TEM using multi-diffraction-peak imaging for a single edge dislocation. Due to the practical difficulty of multi-peak DFXM experiments, we further study how the Burgers vector effect is encoded for a single-peak DFXM experiment. Using the geometrical-optics DFXM simulation, we explore the asymmetry of rocking tilt scans at different rolling tilts and develop a new method to characterize the Burgers vector. The conclusions of this study advance our understanding of the use of DFXM in characterizing individual dislocations, enabling the connection from bulk DFXM imaging to dislocation mechanics.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"207-220"},"PeriodicalIF":5.2,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143253832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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