Journal of Applied Crystallography最新文献_第3页

First-principles calculations of quartz-coesite interfaces.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576725000093

Tim Schaffrinna, Victor Milman, Björn Winkler

{"title":"First-principles calculations of quartz-coesite interfaces.","authors":"Tim Schaffrinna, Victor Milman, Björn Winkler","doi":"10.1107/S1600576725000093","DOIUrl":"10.1107/S1600576725000093","url":null,"abstract":"Atomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation. Our analysis revealed that the orientation relationships between quartz and coesite, namely (1011)Qz||(010)Coe and (1321)Qz||(010)Coe, are consistent with experimental observations. Using density-functional-theory-based tight-binding model cal-culations, we determined an interface energy of approximately 660 mJ m-2 for these interfaces and strain energies of 196 (6) and 2760 (160) J mol-1 atom-1 for the (1321)Qz||(010)Coe and (1011)Qz||(010)Coe oriented interfaces, respectively. To visualize these interface structures and facilitate their identification in experiments, we simulated high-resolution transmission electron microscopy images and electron diffraction patterns.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"180-186"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798512/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Counter-diffusion studies of human transthyretin: the growth of high-quality crystals for X-ray and neutron crystallography.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011191

Clare De'Ath, Mizar F Oliva, Martine Moulin, Matthew P Blakeley, Michael Haertlein, Edward P Mitchell, José A Gavira, Matthew W Bowler, V Trevor Forsyth

引用次数: 0

Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011178

Rasool Doostkam, Luca Gelisio, Aycan Yurtsever, Ludovic Rapp, Andrei V Rode, Kenneth R Beyerlein

{"title":"Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification.","authors":"Rasool Doostkam, Luca Gelisio, Aycan Yurtsever, Ludovic Rapp, Andrei V Rode, Kenneth R Beyerlein","doi":"10.1107/S1600576724011178","DOIUrl":"10.1107/S1600576724011178","url":null,"abstract":"Fast quenching dynamics in confined laser-induced microexplosions have been shown to lead to localized shockwaves that can create nanometre-scale domains in novel high-pressure crystalline phases. In the case of silicon, new silicon polymorphs such as bt8-Si and st12-Si have been recently observed, which are predicted to have bandgaps desirable for photovoltaic applications. Identification of these phases has been previously achieved by analysis of selected-area electron diffraction (SAED) patterns taken from laser-shock-affected areas. However, this analysis was complicated by pattern overlap from the many crystallites in the selected area, and many spots were found to agree with multiple potential phases. To overcome this ambiguity and enable the identification of the phase of Bragg spots observed in SAED patterns from polymorphic nanomaterials, we developed a new algorithm that we termed poly. This method is based on maximizing the magnitude and angular correlation between observed diffraction spots and those values derived from a known potential phase. We present the performance of this algorithm on simulated electron diffraction patterns as well as experimental SAED patterns measured from laser-shock-affected silicon samples. We find that the most abundant phases in the affected areas are t32-Si and t32*-Si and report on their relaxation into other high-pressure silicon phases over the course of 90 days after the laser-induced confined microexplosion.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"128-137"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798519/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010872

Koichi Mayumi, Tatsuro Oda, Shinya Miyajima, Ippei Obayashi, Kazuaki Tanaka

{"title":"Error evaluation of partial scattering functions obtained from contrast-variation small-angle neutron scattering.","authors":"Koichi Mayumi, Tatsuro Oda, Shinya Miyajima, Ippei Obayashi, Kazuaki Tanaka","doi":"10.1107/S1600576724010872","DOIUrl":"10.1107/S1600576724010872","url":null,"abstract":"Contrast-variation small-angle neutron scattering (CV-SANS) is a powerful tool to evaluate the structure of multi-component systems by decomposing the scattering intensities I measured with different scattering contrasts into partial scattering functions S of self- and cross-correlations between components. The measured I contains a measurement error ΔI, and ΔI results in an uncertainty in the partial scattering functions ΔS. However, the error propagation from ΔI to ΔS has not been quantitatively clarified. In this work, we have established deterministic and statistical approaches to determine ΔS from ΔI. We have applied the two methods to (i) computational data for a core-shell sphere, and experimental CV-SANS data of (ii) clay/polyethylene glycol aqueous solutions and (iii) polyrotaxane solutions, and have successfully estimated the errors in S. The quantitative error estimation in S offers a strategy to optimize the combination of scattering contrasts to minimize error propagation.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"4-17"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798507/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermal diffuse scattering analysis of Ag₂O binary system via X-ray powder diffraction.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010756

Marcelo Augusto Malagutti, Binayak Mukherjee, Himanshu Nautiyal, Sebastian Bette, Narges Ataollahi, Robert Dinnebier, Paolo Scardi

{"title":"Thermal diffuse scattering analysis of Ag2O binary system via X-ray powder diffraction.","authors":"Marcelo Augusto Malagutti, Binayak Mukherjee, Himanshu Nautiyal, Sebastian Bette, Narges Ataollahi, Robert Dinnebier, Paolo Scardi","doi":"10.1107/S1600576724010756","DOIUrl":"10.1107/S1600576724010756","url":null,"abstract":"Diffuse scattering is a component of the powder pattern bearing information on the local atomic structure and disorder of crystalline materials. It is visible in the X-ray diffraction patterns of binary structures like Ag2O, which has a large mean squared displacement for its constituent elements. Pair distribution function (PDF) analysis is widely employed to extract this local structural information, embedded in the widths of PDF peaks. However, obtaining the PDF from experimental data requires a Fourier transform, which introduces aberrations in the transformed data due to instrument resolution, complicating the distinction between its static and dynamic components. In this work, the analysis of thermal diffuse scattering is performed directly on the X-ray powder pattern, using the traditional Rietveld method integrated with a correlated displacement model for atomic pairs. The Ag2O case study data were collected using synchrotron radiation at room temperature, supplemented by laboratory experiments up to 200°C. An Einstein model was used to obtain the harmonic and anharmonic force constants of the system. The force constants were also obtained via density functional theory and ab initio molecular dynamics simulations and showed similar values to the experiments. The analysis reveals the complex dynamic structure of Ag2O, characterized by high anisotropy in phonon dispersion relations and the presence of soft phonon modes, which explain the significant displacement parameters observed. The proposed approach can be easily employed for other binary or more complex systems to understand the dynamics of local forces through X-ray diffraction analysis.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"18-30"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798509/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364285","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bias caused by a popular weighting scheme.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011889

Julian Henn

引用次数: 0

Intensity corrections for grazing-incidence X-ray diffraction of thin films using static area detectors.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724010628

Fabian Gasser, Josef Simbrunner, Marten Huck, Armin Moser, Hans-Georg Steinrück, Roland Resel

{"title":"Intensity corrections for grazing-incidence X-ray diffraction of thin films using static area detectors.","authors":"Fabian Gasser, Josef Simbrunner, Marten Huck, Armin Moser, Hans-Georg Steinrück, Roland Resel","doi":"10.1107/S1600576724010628","DOIUrl":"10.1107/S1600576724010628","url":null,"abstract":"Grazing-incidence X-ray diffraction (GIXD) is the technique of choice for obtaining crystallographic information from thin films. An essential step in the evaluation of GIXD data is the extraction of peak intensities, as they are directly linked to the positions of individual atoms within the crystal unit cell. In order to obtain reliable intensities independent of the experimental setup, a variety of correction factors need to be applied to measured GIXD raw data. These include the polarization of the incident beam, solid-angle variations, absorption effects, the transmission coefficient and the Lorentz correction. The aim of this work is to provide a systematic compilation of these intensity corrections required for state-of-the-art GIXD setups with static area detectors. In a first step, analytical formulae are derived on the basis of theoretical considerations. The obtained intensity corrections are then applied to measured GIXD raw data from samples with different textures, including a single crystal and thin films containing either randomly distributed or oriented crystallites. By taking advantage of the symmetries inherent in the different types of textures, integrated peak intensities are determined, and these are compared with intensities calculated from single-crystal diffraction data from the literature. Accurate intensity corrections promise an improved quality of crystal structure solution from thin films and contribute to achieving accurate phase and texture quantifications from GIXD measurements.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"96-106"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798510/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

hkl-based calculation of total scattering patterns from discrete and low-dimensional structure models using TOPAS.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011749

Karsten Mesecke

引用次数: 0

Journal of Applied Crystallography welcomes eight new Co-editors.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S160057672500072X

Janos Hajdu, Garry J McIntyre, Flora Meilleur

引用次数: 0

Application of signal separation to diffraction image compression and serial crystallography.

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011038

Jérôme Kieffer, Julien Orlans, Nicolas Coquelle, Samuel Debionne, Shibom Basu, Alejandro Homs, Gianluca Santoni, Daniele De Sanctis

引用次数: 0