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Crystals
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X-ray Diffraction on Crystalline Materials
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X-ray Diffraction on Crystalline Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (31 July 2023) | Viewed by 7740

Special Issue Editor

Dr. Marcus R. Bond

E-Mail Website
Guest Editor
Department of Chemistry & Physics, Southeast Missouri State University, Cape Girardeau, MO 63701, USA
Interests: physical inorganic chemistry; solid-state and materials chemistry; crystallography

Special Issue Information

Dear Colleagues,

It is a distinct pleasure for me to invite you to contribute to this Crystals Special Issue, entitled “X-Ray Diffraction on Crystalline Materials”.

To paraphrase Sir William Bragg, the discovery of X-rays provided scientists with new eyes. Spoken ten years after the first X-ray crystal structures, many scientific ideas that had previously been dimly viewed (atomic theory, bonding in ionic solids, and the properties of materials such as diamond) were now incredibly clear.

The purpose of this Special Issue is to illustrate, over 100 years later, how X-ray diffraction continues to allow us to view the world of crystalline solids with new eyes. While X-ray diffraction has been key in establishing the nature of molecular structure, here, the emphasis is not on the molecule but on the crystal as a singular entity. Papers in this Special Issue will highlight unexpected structures, frameworks or networks, or unusual bonding arrangements, or elucidate the structural origin of the properties of crystalline materials, e.g., chromic, magnetic, thermal, or mechanical.

Dr. Marcus R. Bond
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • X-ray diffraction
  • crystalline materials
  • chromism
  • magnetism
  • thermal analysis
  • frameworks
  • networks

Published Papers (4 papers)

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Research

12 pages, 2363 KiB  
Article
The Application of 3D-ED to Distinguish the Superstructure of Sr1.2Ca0.8Nb2O7 Ignored in SC-XRD
by Kaili Mei, Kejia Zhang, Jungu Xu and Zhengyang Zhou
Crystals 2023, 13(6), 924; https://doi.org/10.3390/cryst13060924 - 08 Jun 2023
Viewed by 803
Abstract
Compared to X-rays, electrons have stronger interactions with matter. In electron diffraction, the low-order structure factors are sensitive to subtle changes in the arrangement of valence electrons around atoms when the scattering vector is smaller than the critical scattering vector. Therefore, electron diffraction [...] Read more.
Compared to X-rays, electrons have stronger interactions with matter. In electron diffraction, the low-order structure factors are sensitive to subtle changes in the arrangement of valence electrons around atoms when the scattering vector is smaller than the critical scattering vector. Therefore, electron diffraction is more advantageous for studying the distribution of atoms in the structure with atomic numbers smaller than that of sulfur. In this work, the crystal structure of Sr1.2Ca0.8Nb2O7 (SCNO-0.8) was analyzed using single-crystal X-ray diffraction (SC-XRD) and three-dimensional electron diffraction (3D-ED) techniques, respectively. Interestingly, the superstructure could only be identified by the 3D-ED technique, while no signal corresponding to the superstructure was detected from the SC-XRD data. The superstructure in SCNO-0.8 was disclosed to be caused by different tilting of NbO6 octahedra and the displacements of Sr/Ca atoms in the different atomic layers perpendicular to the a-axis. Therefore, the application of 3D-ED provides an effective method for studying superstructures caused by ordered arrangements of light atoms. Full article
(This article belongs to the Special Issue X-ray Diffraction on Crystalline Materials)
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13 pages, 5123 KiB  
Article
Ancient Metallurgical Iron Slags—Chemical, Powder X-ray Diffraction and Mössbauer Spectroscopic Study
by Bilyana Kostova, Daniela Paneva, Zara Cherkezova-Zheleva, Katerina Mihaylova and Boyan Dumanov
Crystals 2023, 13(6), 888; https://doi.org/10.3390/cryst13060888 - 28 May 2023
Viewed by 1307
Abstract
The production and trade of metals was the foundation of the economic wealth of many regions in the world, which makes the study of ancient metallurgical slags of primary importance. This type of study is relatively new for Bulgaria, where research in the [...] Read more.
The production and trade of metals was the foundation of the economic wealth of many regions in the world, which makes the study of ancient metallurgical slags of primary importance. This type of study is relatively new for Bulgaria, where research in the field started in the late 1960s with chemical analysis of copper ore, slags, tools and finished goods from the ancient copper mine in the Ay-bunar area. Iron is one of the most commonly found elements in the earth’s crust and its deposits are widespread, including on Bulgaria’s territory. To this day, however, the study of iron slags from Bulgarian sites through chemical and phase analysis has almost never been explored. The application of these methods allows for the determination of the technology of the ancient metallurgical process. This study investigates iron slags from two Bulgarian archaeological sites, situated in close proximity to the Sarnevets hematite ore deposit, Sarnena Sredna Gora mountain. The ore bodies of the deposit outcrop on the earth’s surface and can be easily recognized due to the red coloring of the soil around them, which is a characteristic trait for finding iron deposits. In addition to the ancient mining activities in the region, proven by over 20 registered ancient mine workings, ancient metallurgical activities were established as well, as proven by the discovered slags. A sample from the hematite ore was studied along with the slags, so that the percentage of iron extracted during the metallurgical process can be determined. The samples were studied through X-ray fluorescence analysis, powder X-ray diffraction analysis, and Mössbauer spectroscopy. The obtained results show that the slags are of the “furnace bottom slags” type, which is a product of metallurgical activity achieved through bloomery technology. The temperature range of the furnaces was determined to be around 900–1100 °C. The reduction of iron was possible at such low temperatures due to the ore’s type—self-fluxing hematite ore. The percentage of iron extracted from the ore was calculated to be between 3.39% and 8.65%. Additionally, a relationship was established between the percentage of extracted iron, the Fe2+ content included in wüstite, and the viscosity index of the liquid slag. The acquired results are new to the archaeological studies conducted on Bulgaria’s territory and are a prerequisite for future interpretation and archaeological research. Full article
(This article belongs to the Special Issue X-ray Diffraction on Crystalline Materials)
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11 pages, 3333 KiB  
Article
The Limits of X-ray Diffraction Theory
by Paul F. Fewster
Crystals 2023, 13(3), 521; https://doi.org/10.3390/cryst13030521 - 18 Mar 2023
Cited by 1 | Viewed by 3410
Abstract
X-ray diffraction theory allows the interpretation of experiments to build a structural model that fits the collected data. As with any experimental science, the observations are subject to uncertainty through the instrument and user limitations. Similarly, the theory can never be perfectly complete; [...] Read more.
X-ray diffraction theory allows the interpretation of experiments to build a structural model that fits the collected data. As with any experimental science, the observations are subject to uncertainty through the instrument and user limitations. Similarly, the theory can never be perfectly complete; it will have limits, and therefore the resultant model will have uncertainties associated with it. This article discusses the limits of X-ray kinematical and dynamical diffraction theories. These are not the only theories, but are the most widely used. These theories are often extended to accommodate new findings, which can reach the stage at which their fundamental premise is clouded. At that point, the theory requires a rethink. There should be nothing sacrosanct about a theory; it should represent the best usable explanation that will allow a good interpretation of the data. Both kinematical and dynamical theories assume that the X-rays see an average structure, which is not what a photon experiences. The observed diffraction pattern is the average of the diffraction patterns created by all the photons, which is not the same as the diffraction pattern from the average structure. Accounting for this has a profound influence on the interpretation of the data. Full article
(This article belongs to the Special Issue X-ray Diffraction on Crystalline Materials)
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20 pages, 5369 KiB  
Article
On the Oscillating Course of dhkl−sin2ψ Plots for Plastically Deformed, Cold-Rolled Ferritic and Duplex Stainless Steel Sheets
by Nicola Simon, Norbert Schell and Jens Gibmeier
Crystals 2023, 13(3), 419; https://doi.org/10.3390/cryst13030419 - 28 Feb 2023
Cited by 2 | Viewed by 1243
Abstract
This work deals with non-linear dhkl−sin2ψ distributions, often observed in X-ray residual stress analysis of plastically deformed metals. Two different alloys were examined: duplex stainless steel EN 1.4362 with an austenite:ferrite volume ratio of 50:50 and [...] Read more.
This work deals with non-linear dhkl−sin2ψ distributions, often observed in X-ray residual stress analysis of plastically deformed metals. Two different alloys were examined: duplex stainless steel EN 1.4362 with an austenite:ferrite volume ratio of 50:50 and ferritic stainless steel EN 1.4016. By means of an in situ experiment with high-energy synchrotron X-ray diffraction, the phase-specific lattice strain response under increasing tensile deformation was analysed continuously with a sampling rate of 0.5 Hz. From Debye–Scherrer rings of nine different lattice planes {hkl}, the dhkl−sin2ψ distributions were evaluated and the phase-specific stresses were calculated. For almost all lattice planes investigated, oscillating courses in the dhkl−sin2ψ distributions were observed, already occurring below the macro yield point and increasing in amplitude within the elasto-plastic region. By comparing the loaded and the unloaded state after deformation, the contribution of crystallographic texture and plastically induced intergranular strains to these oscillations could be separated. For the given material states, only a minor influence of crystallographic texture was observed. However, a strong dependence of the non-linearities on the respective lattice plane was found. In such cases, a stress evaluation according to the sin2ψ method leads to errors, which increase significantly if only a limited ψ range is considered. Full article
(This article belongs to the Special Issue X-ray Diffraction on Crystalline Materials)
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