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Dissymmetrization in Eudialyte-Group Minerals. VIII: Refinement of the Ikranite Crystal Structure in the Framework of the P3 Model 易溶物群矿物中的不对称现象。第八章：在P3模型框架下对伊克拉石晶体结构的细化
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601509
R. K. Rastsvetaeva, V. M. Gridchina, N. V. Chukanov, S. M. Aksenov
{"title":"Dissymmetrization in Eudialyte-Group Minerals. VIII: Refinement of the Ikranite Crystal Structure in the Framework of the P3 Model","authors":"R. K. Rastsvetaeva,&nbsp;V. M. Gridchina,&nbsp;N. V. Chukanov,&nbsp;S. M. Aksenov","doi":"10.1134/S1063774525601509","DOIUrl":"10.1134/S1063774525601509","url":null,"abstract":"<p>The crystal structure of ikranite, low-calcium and high-oxonium eudialyte-group member, was repeatedly studied by the X-ray diffraction method within the space group <i>Р</i>3. The trigonal unit-cell parameters are <i>a =</i> 14.17521(8) Å, <i>c =</i> 30.1673(2) Å, <i>V</i> = 5249.60(6) Å<sup>3</sup>. The crystal structure of ikranite with the idealized formula (Na,H<sub>3</sub>O)<sub>15</sub>(Ca,Mn,<i>REE</i>)<sub>6</sub>Fe<span>(_{2}^{{3 + }})</span>Zr<sub>3</sub>(<span>(square )</span>,Zr)(<span>(square )</span>,Si)Si<sub>24</sub>O<sub>66</sub>(O,OH)<sub>6</sub>Cl·<i>n</i>H<sub>2</sub>O, <i>n</i> = 2–3, was studied previously using a limited set of diffraction data within the sp. gr. <i>R</i>3<i>m</i>. Full experiment with refining the structural model in the sp. gr. <i>Р</i>3 (158 unique positions, <i>R</i> = 0.046, 4912 unique reflections with <i>F</i> &gt; 3σ(<i>F</i>)) revealed some additional structural features of this mineral, in particular, the existence of a six-membered ring of edge-sharing CaO<sub>6</sub> and NaO<sub>6</sub> octahedra, along with a ring from alternating CaO<sub>6</sub> and MnO<sub>6</sub> octahedra, established previously in some eudialyte-group minerals of the oneillite type.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"39 - 46"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Complex Approach to Studying the Structure and Properties of Cesium Hydrosulfate-Phosphate Crystals 磷酸氢硫酸铯晶体结构与性能研究的复杂方法
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525600942
R. V. Gainutdinov, A. L. Tolstikhina, I. P. Makarova, S. Leesment, M. Yu. Yablokov, N. N. Isakova, A. I. Kalyukanov, V. A. Komornikov
{"title":"Complex Approach to Studying the Structure and Properties of Cesium Hydrosulfate-Phosphate Crystals","authors":"R. V. Gainutdinov,&nbsp;A. L. Tolstikhina,&nbsp;I. P. Makarova,&nbsp;S. Leesment,&nbsp;M. Yu. Yablokov,&nbsp;N. N. Isakova,&nbsp;A. I. Kalyukanov,&nbsp;V. A. Komornikov","doi":"10.1134/S1063774525600942","DOIUrl":"10.1134/S1063774525600942","url":null,"abstract":"<p>Methods and approaches to studying hydrogen-containing compounds of the superprotonic family are presented. The results of neutron diffraction and microscopy diagnostics of the Cs<sub>3</sub>(HSO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>PO<sub>4</sub>) and Cs<sub>4</sub>(HSO<sub>4</sub>)<sub>3</sub>(H<sub>2</sub>PO<sub>4</sub>) crystals are reported. Structural aspects that determine changes in the physicochemical properties and surface structure of the crystals, as well as the role of hydrogen bonds, are highlighted. Bulk and local <i>I‒V</i> characteristics have been measured at 290‒413 K, the transition to the high-conductivity phase has been confirmed, and the degree of agreement of the results of the measurements by different methods in the vicinity of the phase transition has been established.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"127 - 132"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829917","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Supramolecular Organization of Floating Layers and Thin-Film Materials of the Heteronuclear Complex “Phthalocyane-O-Subphthalocyanine” 异核配合物“酞菁- o -亚酞菁”的浮层和薄膜材料的超分子组织
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601856
A. V. Kazak, M. A. Marchenkova, I. V. Rykov, A. V. Rogachev, Yu. E. Bonushkin, V. K. Nikolaev, A. A. Skvortsov, A. Yu. Tolbin
{"title":"Supramolecular Organization of Floating Layers and Thin-Film Materials of the Heteronuclear Complex “Phthalocyane-O-Subphthalocyanine”","authors":"A. V. Kazak,&nbsp;M. A. Marchenkova,&nbsp;I. V. Rykov,&nbsp;A. V. Rogachev,&nbsp;Yu. E. Bonushkin,&nbsp;V. K. Nikolaev,&nbsp;A. A. Skvortsov,&nbsp;A. Yu. Tolbin","doi":"10.1134/S1063774525601856","DOIUrl":"10.1134/S1063774525601856","url":null,"abstract":"<p>A comprehensive study of the supramolecular organization of floating layers and Langmuir–Schaefer films of the heteronuclear complex “phthalocyanine-O-subphthalocyanine” is reported. The molecular packing of the studied compound in monolayer structures on a water surface was simulated, and the unit-cell parameters of the monolayer were calculated. Using grazing-incidence X-ray diffraction, X-ray standing-wave technique, and Brewster angle microscopy data, it was shown that this compound forms stable and uniform X-ray amorphous layers with edge-on molecular packing at the air/water interface. The obtained results open the possibility of effectively using thin-film structures based on the obtained Langmuir layers in nanoelectronics.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"133 - 139"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atomic Force Microscopy Study of the Surface Morphology of Dehydrated Serum Albumin Films 脱水血清白蛋白膜表面形态的原子力显微镜研究
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601054
M. E. Buzoverya, P. V. Lebedev-Stepanov
{"title":"Atomic Force Microscopy Study of the Surface Morphology of Dehydrated Serum Albumin Films","authors":"M. E. Buzoverya,&nbsp;P. V. Lebedev-Stepanov","doi":"10.1134/S1063774525601054","DOIUrl":"10.1134/S1063774525601054","url":null,"abstract":"<p>Establishing the relationship between the properties of a biological fluid solution at the molecular level and the structural features and physicochemical properties of the self-organization of films as a result of their dehydration is one of the most important problems of modern biomedical technologies. The glassy part of a dehydrated film of human serum albumin was studied using atomic force microscopy (AFM). The structure of the water-protein matrix was visualized, and an approach to interpreting AFM images was proposed. Primary and secondary structural elements of the protein gel were revealed. An algorithm for assessing quantitatively the albumin film structure, allowing one to determine many parameters of protein formations at the molecular and supramolecular levels, is considered. This approach opens up new possibilities in studying the mechanism of structure formation in biofluids.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"140 - 145"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure, Spectral Characteristics, and Thermal Properties of Ni2(SO4)2·11H2O·(CH3)2SO Ni2(SO4)2·11H2O·（CH3）2SO的结构、光谱特性及热性能
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601893
A. V. Gudymenko, V. A. Komornikov, N. E. Novikova, I. A. Verin, I. S. Timakov, A. E. Voloshin
{"title":"Structure, Spectral Characteristics, and Thermal Properties of Ni2(SO4)2·11H2O·(CH3)2SO","authors":"A. V. Gudymenko,&nbsp;V. A. Komornikov,&nbsp;N. E. Novikova,&nbsp;I. A. Verin,&nbsp;I. S. Timakov,&nbsp;A. E. Voloshin","doi":"10.1134/S1063774525601893","DOIUrl":"10.1134/S1063774525601893","url":null,"abstract":"<p>The results of a study of the compound Ni<sub>2</sub>(SO<sub>4</sub>)<sub>2</sub>·11H<sub>2</sub>O·(CH<sub>3</sub>)<sub>2</sub>SO are presented. Samples suitable for studying the structure, spectral characteristics, and thermal properties were obtained. The structure of a Ni<sub>2</sub>(SO<sub>4</sub>)<sub>2</sub>·11H<sub>2</sub>O·(CH<sub>3</sub>)<sub>2</sub>SO single crystal at room temperature was studied using X-ray diffraction analysis. Transmission spectra were analyzed in the range of λ = 200–800 nm. Transparency regions at the UV–visible and visible–IR boundaries were determined. The thermal properties of the obtained crystal were studied in the temperature range from 20 to 180°C.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"25 - 31"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829918","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Possibilities of Predicting the Structural Phase of a Future Crystal Based on the Determination of the Types of Nanoscale Clusters of a Saturated Solution Using the Example of KD2PO4. Part 1: Determination of the Structural Units of KD2PO4 Crystal Growth by Small-Angle X-ray Scattering 基于饱和溶液纳米级团簇类型的预测未来晶体结构相的可能性，以KD2PO4为例。第1部分：用小角x射线散射法测定KD2PO4晶体生长的结构单元
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601753
A. E. Sukhanov, P. V. Konarev, G. S. Peters, E. S. Smirnova, Yu. V. Pisarevsky, O. A. Alekseeva, M. V. Kovalchuk
{"title":"Possibilities of Predicting the Structural Phase of a Future Crystal Based on the Determination of the Types of Nanoscale Clusters of a Saturated Solution Using the Example of KD2PO4. Part 1: Determination of the Structural Units of KD2PO4 Crystal Growth by Small-Angle X-ray Scattering","authors":"A. E. Sukhanov,&nbsp;P. V. Konarev,&nbsp;G. S. Peters,&nbsp;E. S. Smirnova,&nbsp;Yu. V. Pisarevsky,&nbsp;O. A. Alekseeva,&nbsp;M. V. Kovalchuk","doi":"10.1134/S1063774525601753","DOIUrl":"10.1134/S1063774525601753","url":null,"abstract":"<p>The formation of pre-nucleation clusters in KD<sub>2</sub>PO<sub>4</sub> crystallization solutions was studied using small-angle X-ray scattering in the temperature range of 5–90°C, covering almost the entire area of existence of heavy water solutions for a large set of concentrations of the crystallized compound (335–950 mg/mL). Two types of KD<sub>2</sub>PO<sub>4</sub> pre-nucleation clusters were found: octamers and tetramers, and the regions of existence of each of these types were established. Octamers are formed mainly in the low-temperature range of D<sub>2</sub>O solutions (4–50°C), whereas tetramers are present in the temperature range of 30–90°C; the total proportion of oligomers in the solution increases with decreasing temperature. A change in the KD<sub>2</sub>PO<sub>4</sub> concentration maintains the above trend but changes the temperature ranges and limiting concentrations of each type of oligomers in a complex way.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"159 - 165"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural Studies of the eIF5A Protein from Candida Albicans and Its Complex with the Deoxyhypusine Synthase Enzyme DHS by Small-Angle X-ray Scattering 白念珠菌eIF5A蛋白及其与脱氧hypusine合酶DHS复合物的结构研究
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601650
D. A. Khanova, A. M. Sattarova, V. P. Dunina, A. E. Gimaletdinova, V. E. Gonyalin, E. E. K. Agboigba, Sh. Z. Validov, A. I. Ivan’kov, A. V. Rogachev, P. V. Egorova, S. A. Ryabov, M. S. Glazyrin, N. A. Smolyanova, N. S. Garaeva, M. M. Yusupov, K. S. Usachev
{"title":"Structural Studies of the eIF5A Protein from Candida Albicans and Its Complex with the Deoxyhypusine Synthase Enzyme DHS by Small-Angle X-ray Scattering","authors":"D. A. Khanova,&nbsp;A. M. Sattarova,&nbsp;V. P. Dunina,&nbsp;A. E. Gimaletdinova,&nbsp;V. E. Gonyalin,&nbsp;E. E. K. Agboigba,&nbsp;Sh. Z. Validov,&nbsp;A. I. Ivan’kov,&nbsp;A. V. Rogachev,&nbsp;P. V. Egorova,&nbsp;S. A. Ryabov,&nbsp;M. S. Glazyrin,&nbsp;N. A. Smolyanova,&nbsp;N. S. Garaeva,&nbsp;M. M. Yusupov,&nbsp;K. S. Usachev","doi":"10.1134/S1063774525601650","DOIUrl":"10.1134/S1063774525601650","url":null,"abstract":"<p>The conserved eukaryotic translation initiation factor 5A (eIF5A), which contains hypusine as a post-translational modification, plays a critical role in eukaryotic cell physiology. For instance, the deletion of the <i>eif</i>5A gene in <i>Saccharomyces cerevisiae</i> is lethal to cells. Besides, the inhibition of hypusination enzymes severely suppresses the ability of the cells to divide and halts the growth of mammalian cell populations. Therefore, the study of the structural features of eIF5A and its complexes with the enzymes deoxyhypusine synthase (DHS) and deoxyhypusine hydroxylase (DOHH) from the pathogenic yeast-like fungi <i>Candida albicans</i>, which catalyze the post-translational modification of eIF5A, will help in searching for new targets for the development of new antimycotics. This study presents an optimized protocol for the isolation and purification of the eIF5A protein from <i>C. albicans</i> and the structural analysis of this protein and its complex with the DHS enzyme by small-angle X-ray scattering.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"59 - 66"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Possibilities of Predicting the Structural Phase of a Future Crystal Based on the Determination of the Types of Nanoscale Clusters of a Saturated Solution Using the Example of KD2PO4. Part 2: Determination of the Relationship between the Types of Precursor Clusters and the Structural Type of Grown Crystals 基于饱和溶液纳米级团簇类型的预测未来晶体结构相的可能性，以KD2PO4为例。第2部分：测定前驱体团簇类型与生长晶体结构类型之间的关系
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601765
A. E. Sukhanov, E. S. Smirnova, P. V. Konarev, Yu. V. Pisarevsky, O. A. Alekseeva, M. V. Kovalchuk
{"title":"Possibilities of Predicting the Structural Phase of a Future Crystal Based on the Determination of the Types of Nanoscale Clusters of a Saturated Solution Using the Example of KD2PO4. Part 2: Determination of the Relationship between the Types of Precursor Clusters and the Structural Type of Grown Crystals","authors":"A. E. Sukhanov,&nbsp;E. S. Smirnova,&nbsp;P. V. Konarev,&nbsp;Yu. V. Pisarevsky,&nbsp;O. A. Alekseeva,&nbsp;M. V. Kovalchuk","doi":"10.1134/S1063774525601765","DOIUrl":"10.1134/S1063774525601765","url":null,"abstract":"<p>A correlation has been established between the type of precursor cluster in KD<sub>2</sub>PO<sub>4</sub> crystallization solution and the crystal phase formed in this solution. Based on the areas of precursor cluster formation established in saturated crystallization KD<sub>2</sub>PO<sub>4</sub> solutions in Part 1, the characteristic types of solutions were prepared, in which the following clusters were formed: octamers only, tetramers only, and a mixture of octamers and tetramers. Crystallization was carried out in these solutions under the conditions specified in Part 1. It has been established that the formation of octamers at low temperatures leads to the growth of crystals of the tetragonal phase (<i>I</i><span>(bar {4})</span>2<i>d</i>), whereas the formation of tetramers at high temperatures leads to the appearance of crystals of the monoclinic phase (<i>P</i>2<sub>1</sub>); under conditions of coexistence of tetramers and octamers, crystals of both phases grow.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"166 - 171"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family: I. Diffusion and Microscopy of Ion Transport in Nd5Mo3O16+δ (0 ≤ δ ≤ 0.7) R5Mo3O16族稀土钼酸盐晶体的计算机模拟：ⅰ。Nd5Mo3O16+δ(0≤δ≤0.7)中离子输运的扩散与显微研究
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601947
A. K. Ivanov-Schitz
{"title":"Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family: I. Diffusion and Microscopy of Ion Transport in Nd5Mo3O16+δ (0 ≤ δ ≤ 0.7)","authors":"A. K. Ivanov-Schitz","doi":"10.1134/S1063774525601947","DOIUrl":"10.1134/S1063774525601947","url":null,"abstract":"<p>The ion transport in Nd<sub>5</sub>Mo<sub>3</sub>O<sub>16+δ</sub> (0 ≤ δ ≤ 0.7) crystals was studied using the molecular dynamics method. It was shown that ion transport is possible in the molybdates at elevated temperatures (<i>T</i> &gt; 800 K), caused by the transport of different types of oxygen ions located in different crystallographic positions. Noticeable diffusion is observed in samples with deviations from the stoichiometric composition: at 1500 K, the highest values of the diffusion coefficients for crystals with δ = 0.7 are <i>D</i><sub>O</sub> ~ 1.4×10<sup>–6</sup> cm<sup>2</sup>/s. Ion transport involves both oxygen anions in the main positions of types O1 (to a smaller extent) and O2, as well as additional (superstoichiometric) oxygen anions of the O3 type. The hopping mechanism is described by “jumps” over distances from ~1.5 to ~2.5 Å. O2-type ions can move by ~4–5 Å for a simulation time of 400–600 ps, while O3-type ions undergo translational movement with jumps through several intermediate positions with a total displacement of ~6 Å.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"94 - 100"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829823","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New Calculations and Comparative Analysis of Phase and Borrmann Contrast of Coulomb-Type Defect in Nonabsorbing Si(111) and Strongly Absorbing SiC-6H Single Crystals 非吸波Si（111）和强吸波SiC-6H单晶库仑型缺陷的相位和Borrmann对比的新计算和比较分析
IF 0.5 4区 材料科学
Crystallography Reports Pub Date : 2026-05-08 DOI: 10.1134/S1063774525601704
P. V. Konarev, F. N. Chukhovskii, V. A. Grigorev, V. V. Volkov
{"title":"New Calculations and Comparative Analysis of Phase and Borrmann Contrast of Coulomb-Type Defect in Nonabsorbing Si(111) and Strongly Absorbing SiC-6H Single Crystals","authors":"P. V. Konarev,&nbsp;F. N. Chukhovskii,&nbsp;V. A. Grigorev,&nbsp;V. V. Volkov","doi":"10.1134/S1063774525601704","DOIUrl":"10.1134/S1063774525601704","url":null,"abstract":"<p>A new difference scheme for the numerical solution of the Takagi–Taupin equations for a distorted crystal is proposed, applied to the method of  X-ray diffraction tomography from a sample in the exact Bragg position. A criterion of accuracy of numerical solution of Takagi–Taupin equations is proposed. The results of numerical calculations of the contrast of 2D images of a Coulomb-type point defect in a non-absorbing Si(111) crystal, purely phase contrast, and Borrmann contrast of a 2D image in a strongly absorbing SiC-6H crystal are presented. It is shown that in the case of a strongly absorbing SiC-6H crystal a new difference scheme for the numerical solution of the Takagi–Taupin equations, in which the defect displacement field function is used in an exponential form, provides contrast calculation accuracy acceptable for the comparative parameter “calculation time–accuracy.”</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 1","pages":"1 - 6"},"PeriodicalIF":0.5,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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