Pub Date : 2007-11-01DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.279
K. I. Shefer, E. Moroz, L. Isupova, I. V. Kharina, Y. Tanashev
{"title":"RDF method application to phase analysis of X-ray amorphous products of gibbsite thermal activation","authors":"K. I. Shefer, E. Moroz, L. Isupova, I. V. Kharina, Y. Tanashev","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.279","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.279","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76327060","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.203
A. L. Bail
The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.
{"title":"Predicted corner-sharing titanium silicates","authors":"A. L. Bail","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.203","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.203","url":null,"abstract":"The prediction of mixed three-dimensional frameworks involving tetrahedra and octahedra sharing exclusively corners is undertaken by applying the Monte Carlo computer program GRINSP (Geometrically Restrained Inorganic Structure Prediction) to titanium silicates. More than 1000 models are selected and stored into the PCOD (Predicted Crystallography Open Database). A part of them is identified to real counterparts. The most porous hypothetical structures are presented. The final aim is to build a database of calculated powder diffraction patterns for identification by search-match procedures.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86853257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.423
A. Bell, V. Coker, C. Pearce, R. Pattrick, G. Laan, J. Lloyd
The bacterium Geobacter sulfurreducens can produce nanoparticulate magnetite (Fe3O4) by the reduction of amorphous Fe(III) oxyhydroxide coupled to the oxidation of organic matter in the anoxic subsurface as an alternative to oxygen respiration. G. sulfurreducens can transfer electrons to solid Fe(III)-bearing minerals through either direct contact between the cell and the mineral surface or by using an electron shuttling compound. High-resolution synchrotron X-ray powder diffraction has been used to study samples taken at different stages of this reaction. This shows that an initial amorphous phase first transforms to goethite (FeO(OH)), before undergoing a further transformation to magnetite. Magnetite is formed faster in the presence of the electron shuttling compound disodium anthraquinone 2,6 disulphonate.
{"title":"Time-resolved synchrotron X-ray powder diffraction study of biogenic nanomagnetite","authors":"A. Bell, V. Coker, C. Pearce, R. Pattrick, G. Laan, J. Lloyd","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.423","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.423","url":null,"abstract":"The bacterium Geobacter sulfurreducens can produce nanoparticulate magnetite (Fe3O4) by the reduction of amorphous Fe(III) oxyhydroxide coupled to the oxidation of organic matter in the anoxic subsurface as an alternative to oxygen respiration. G. sulfurreducens can transfer electrons to solid Fe(III)-bearing minerals through either direct contact between the cell and the mineral surface or by using an electron shuttling compound. High-resolution synchrotron X-ray powder diffraction has been used to study samples taken at different stages of this reaction. This shows that an initial amorphous phase first transforms to goethite (FeO(OH)), before undergoing a further transformation to magnetite. Magnetite is formed faster in the presence of the electron shuttling compound disodium anthraquinone 2,6 disulphonate.","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76664108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.557
M. Herrmann, P. B. Kempa, S. Doyle
{"title":"Microstructure of energetic crystals – grain by grain via rocking curve","authors":"M. Herrmann, P. B. Kempa, S. Doyle","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.557","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.557","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75761191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.387
P. Piszora
{"title":"In-situinvestigations of LiMn2O4at high pressure","authors":"P. Piszora","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.387","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.387","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79240035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.255
Marcin Wojdyr, Yifei Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, T. Proffen, T. W. Żerda, B. Palosz, I. Szlufarska
Abstract. We report a structural analysis of experimental nc-SiC ceramics with grain sizes ranging from 7 nm to 11 nm in diameter and computer generated samples of similar grain sizes. Pair Distribution Functions (PDFs) of real and virtual samples sintered under different pressures are compared. The standard size-strain methods are applied to the simulated mod-els and the results are discussed. Presented model is the first step toward atomistic under-standing of the processing-structure relations and atomic-level interpretation of diffraction patterns for nanoceramics. Introduction Silicon Carbide (SiC) based ceramics have many technological applications, which originate from their remarkable physical and chemical properties, e.g. high hardness, high melting temperature, light weight, and chemical stability. It is known that decreasing the grain size of polycrystalline ceramics to the nanometre regime can further improve their mechanical prop-erties [1-3]. For example, recent experiments on nanocrystalline (nc) SiC have demonstrated an increased hardness of this material [4]. Atomistic mechanisms underlying this so-called superhardness of nc-SiC have been revealed in recent computer simulations [5]. Despite of all the promising properties of nc-SiC, a detailed understanding of the processing – structure – property relations in this material is still lacking. X-ray and neutron diffractions are powerful and commonly used techniques for microstruc-ture characterization; however, analysis of diffraction patterns of nc materials presents addi-tional challenges. Due to an increased surface-to-volume ratio of nanoparticles, grain boundaries (GB) occupy a significant volume-fraction of the material and the coherently
{"title":"Transition of nc-SiC powder surface into grain boundaries during sintering by molecular dynamics simulation and neutron powder diffraction","authors":"Marcin Wojdyr, Yifei Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, T. Proffen, T. W. Żerda, B. Palosz, I. Szlufarska","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.255","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.255","url":null,"abstract":"Abstract. We report a structural analysis of experimental nc-SiC ceramics with grain sizes ranging from 7 nm to 11 nm in diameter and computer generated samples of similar grain sizes. Pair Distribution Functions (PDFs) of real and virtual samples sintered under different pressures are compared. The standard size-strain methods are applied to the simulated mod-els and the results are discussed. Presented model is the first step toward atomistic under-standing of the processing-structure relations and atomic-level interpretation of diffraction patterns for nanoceramics. Introduction Silicon Carbide (SiC) based ceramics have many technological applications, which originate from their remarkable physical and chemical properties, e.g. high hardness, high melting temperature, light weight, and chemical stability. It is known that decreasing the grain size of polycrystalline ceramics to the nanometre regime can further improve their mechanical prop-erties [1-3]. For example, recent experiments on nanocrystalline (nc) SiC have demonstrated an increased hardness of this material [4]. Atomistic mechanisms underlying this so-called superhardness of nc-SiC have been revealed in recent computer simulations [5]. Despite of all the promising properties of nc-SiC, a detailed understanding of the processing – structure – property relations in this material is still lacking. X-ray and neutron diffractions are powerful and commonly used techniques for microstruc-ture characterization; however, analysis of diffraction patterns of nc materials presents addi-tional challenges. Due to an increased surface-to-volume ratio of nanoparticles, grain boundaries (GB) occupy a significant volume-fraction of the material and the coherently","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73998256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.305
H. Brokmeier, Shifeng Jin, V. Ventzke, S. Riekehr, M. Koçak, J. Homeyer
{"title":"Phase distribution of friction welded Ti6Al4V/γ-TAB","authors":"H. Brokmeier, Shifeng Jin, V. Ventzke, S. Riekehr, M. Koçak, J. Homeyer","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.305","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.305","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86883089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKSU.2007.2007.SUPPL_26.153
C. Tang, S. P. Thompson, T. Hill, G. Wilkin, U. Wagner
{"title":"Design of powder diffraction beamline (BL-I11) at Diamond","authors":"C. Tang, S. P. Thompson, T. Hill, G. Wilkin, U. Wagner","doi":"10.1524/ZKSU.2007.2007.SUPPL_26.153","DOIUrl":"https://doi.org/10.1524/ZKSU.2007.2007.SUPPL_26.153","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85619696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.447
S. Filatov, R. Bubnova
{"title":"The nature of special points on unit cell parameters temperature dependences for crystal substances","authors":"S. Filatov, R. Bubnova","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.447","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.447","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87310443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2007-11-01DOI: 10.1524/ZKRI.2007.2007.SUPPL_26.111
S. Shata
{"title":"Illite crystallinity: Instrumental effect and its relation to crystallite size and lattice distortion","authors":"S. Shata","doi":"10.1524/ZKRI.2007.2007.SUPPL_26.111","DOIUrl":"https://doi.org/10.1524/ZKRI.2007.2007.SUPPL_26.111","url":null,"abstract":"","PeriodicalId":23897,"journal":{"name":"Zeitschrift Fur Kristallographie","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80118506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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