NanoPDF64: software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals
NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real‐space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagon...
Gespeichert in:
| Veröffentlicht in: | Journal of applied crystallography 2017-12, Vol.50 (6), p.1821-1829 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1829 |
|---|---|
| container_issue | 6 |
| container_start_page | 1821 |
| container_title | Journal of applied crystallography |
| container_volume | 50 |
| creator | Skrobas, Kazimierz Stelmakh, Svitlana Gierlotka, Stanislaw Palosz, Bogdan F. |
| description | NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real‐space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e. the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functions G(r) for the models. Experimental G(r)s may be quantitatively analyzed by least‐squares fitting with an analytical formula.
NanoPDF64 is a software package for analysis of pair distribution functions of nanocrystals. It is also capable of calculating theoretical powder diffraction patterns and pair distribution functions for atomistic models of nanocrystals. |
| doi_str_mv | 10.1107/S1600576717013152 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_1972249405</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1972249405</sourcerecordid><originalsourceid>FETCH-LOGICAL-c4378-b83de301857b0cd8afd4c658302498abadea258d1b9aed1b21175016b35b27893</originalsourceid><addsrcrecordid>eNqFkD1PwzAQhiMEEqXwA9gsMQfsJI4dNlQoH6poxcccXWwHUkIcbIcqGysbv5FfgkMZkBgYfGe9d8_5_AbBPsGHhGB2dEtSjClLGWGYxIRGG8FokMJB2_x13w52rF1iTFIWRaPg_RoavTidpskxsrp0KzAKtSCe4EGhUhvkHpU2ylUCauSP6GpwlW4QNBK9dNC4ynnhVSGjoP58-7AeVr4KdW8ri3SJWr2SyiBZlaUB8Q1LcDCUGv-4ML11UNvdYKv0Se395HFwPz27m1yEs_n55eRkFookZjwseCxVjAmnrMBCcihlIlLKYxwlGYcCpIKIckmKDJSPESGM-t8WMS0ixrN4HBys57ZGv3TKunypO-P3tTnJvCdJlmDqu8i6SxhtrVFl3prqGUyfE5wPjud_HPdMtmZWVa36_4H8anITLeYUZzz-AsIqhpY</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1972249405</pqid></control><display><type>article</type><title>NanoPDF64: software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals</title><source>Wiley Journals</source><source>Alma/SFX Local Collection</source><creator>Skrobas, Kazimierz ; Stelmakh, Svitlana ; Gierlotka, Stanislaw ; Palosz, Bogdan F.</creator><creatorcontrib>Skrobas, Kazimierz ; Stelmakh, Svitlana ; Gierlotka, Stanislaw ; Palosz, Bogdan F.</creatorcontrib><description>NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real‐space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e. the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functions G(r) for the models. Experimental G(r)s may be quantitatively analyzed by least‐squares fitting with an analytical formula.
NanoPDF64 is a software package for analysis of pair distribution functions of nanocrystals. It is also capable of calculating theoretical powder diffraction patterns and pair distribution functions for atomistic models of nanocrystals.</description><identifier>ISSN: 1600-5767</identifier><identifier>ISSN: 0021-8898</identifier><identifier>EISSN: 1600-5767</identifier><identifier>DOI: 10.1107/S1600576717013152</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Atomic structure ; Crystal defects ; Crystals ; Data processing ; Diffraction ; Diffraction patterns ; Distribution functions ; Faults ; Fourier transforms ; Mathematical models ; Nanocrystals ; pair distribution functions ; Powder ; powder diffraction ; Structural analysis ; Vibrations</subject><ispartof>Journal of applied crystallography, 2017-12, Vol.50 (6), p.1821-1829</ispartof><rights>International Union of Crystallography, 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4378-b83de301857b0cd8afd4c658302498abadea258d1b9aed1b21175016b35b27893</citedby><cites>FETCH-LOGICAL-c4378-b83de301857b0cd8afd4c658302498abadea258d1b9aed1b21175016b35b27893</cites><orcidid>0000-0002-7718-8334 ; 0000-0001-9280-7407 ; 0000-0002-0092-7856 ; 0000-0003-1479-828X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1107%2FS1600576717013152$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1107%2FS1600576717013152$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1417,27924,27925,45574,45575</link.rule.ids></links><search><creatorcontrib>Skrobas, Kazimierz</creatorcontrib><creatorcontrib>Stelmakh, Svitlana</creatorcontrib><creatorcontrib>Gierlotka, Stanislaw</creatorcontrib><creatorcontrib>Palosz, Bogdan F.</creatorcontrib><title>NanoPDF64: software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals</title><title>Journal of applied crystallography</title><description>NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real‐space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e. the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functions G(r) for the models. Experimental G(r)s may be quantitatively analyzed by least‐squares fitting with an analytical formula.
NanoPDF64 is a software package for analysis of pair distribution functions of nanocrystals. It is also capable of calculating theoretical powder diffraction patterns and pair distribution functions for atomistic models of nanocrystals.</description><subject>Atomic structure</subject><subject>Crystal defects</subject><subject>Crystals</subject><subject>Data processing</subject><subject>Diffraction</subject><subject>Diffraction patterns</subject><subject>Distribution functions</subject><subject>Faults</subject><subject>Fourier transforms</subject><subject>Mathematical models</subject><subject>Nanocrystals</subject><subject>pair distribution functions</subject><subject>Powder</subject><subject>powder diffraction</subject><subject>Structural analysis</subject><subject>Vibrations</subject><issn>1600-5767</issn><issn>0021-8898</issn><issn>1600-5767</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNqFkD1PwzAQhiMEEqXwA9gsMQfsJI4dNlQoH6poxcccXWwHUkIcbIcqGysbv5FfgkMZkBgYfGe9d8_5_AbBPsGHhGB2dEtSjClLGWGYxIRGG8FokMJB2_x13w52rF1iTFIWRaPg_RoavTidpskxsrp0KzAKtSCe4EGhUhvkHpU2ylUCauSP6GpwlW4QNBK9dNC4ynnhVSGjoP58-7AeVr4KdW8ri3SJWr2SyiBZlaUB8Q1LcDCUGv-4ML11UNvdYKv0Se395HFwPz27m1yEs_n55eRkFookZjwseCxVjAmnrMBCcihlIlLKYxwlGYcCpIKIckmKDJSPESGM-t8WMS0ixrN4HBys57ZGv3TKunypO-P3tTnJvCdJlmDqu8i6SxhtrVFl3prqGUyfE5wPjud_HPdMtmZWVa36_4H8anITLeYUZzz-AsIqhpY</recordid><startdate>201712</startdate><enddate>201712</enddate><creator>Skrobas, Kazimierz</creator><creator>Stelmakh, Svitlana</creator><creator>Gierlotka, Stanislaw</creator><creator>Palosz, Bogdan F.</creator><general>International Union of Crystallography</general><general>Blackwell Publishing Ltd</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-7718-8334</orcidid><orcidid>https://orcid.org/0000-0001-9280-7407</orcidid><orcidid>https://orcid.org/0000-0002-0092-7856</orcidid><orcidid>https://orcid.org/0000-0003-1479-828X</orcidid></search><sort><creationdate>201712</creationdate><title>NanoPDF64: software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals</title><author>Skrobas, Kazimierz ; Stelmakh, Svitlana ; Gierlotka, Stanislaw ; Palosz, Bogdan F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4378-b83de301857b0cd8afd4c658302498abadea258d1b9aed1b21175016b35b27893</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Atomic structure</topic><topic>Crystal defects</topic><topic>Crystals</topic><topic>Data processing</topic><topic>Diffraction</topic><topic>Diffraction patterns</topic><topic>Distribution functions</topic><topic>Faults</topic><topic>Fourier transforms</topic><topic>Mathematical models</topic><topic>Nanocrystals</topic><topic>pair distribution functions</topic><topic>Powder</topic><topic>powder diffraction</topic><topic>Structural analysis</topic><topic>Vibrations</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Skrobas, Kazimierz</creatorcontrib><creatorcontrib>Stelmakh, Svitlana</creatorcontrib><creatorcontrib>Gierlotka, Stanislaw</creatorcontrib><creatorcontrib>Palosz, Bogdan F.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied crystallography</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Skrobas, Kazimierz</au><au>Stelmakh, Svitlana</au><au>Gierlotka, Stanislaw</au><au>Palosz, Bogdan F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>NanoPDF64: software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals</atitle><jtitle>Journal of applied crystallography</jtitle><date>2017-12</date><risdate>2017</risdate><volume>50</volume><issue>6</issue><spage>1821</spage><epage>1829</epage><pages>1821-1829</pages><issn>1600-5767</issn><issn>0021-8898</issn><eissn>1600-5767</eissn><abstract>NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real‐space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves (i.e. the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functions G(r) for the models. Experimental G(r)s may be quantitatively analyzed by least‐squares fitting with an analytical formula.
NanoPDF64 is a software package for analysis of pair distribution functions of nanocrystals. It is also capable of calculating theoretical powder diffraction patterns and pair distribution functions for atomistic models of nanocrystals.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><doi>10.1107/S1600576717013152</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-7718-8334</orcidid><orcidid>https://orcid.org/0000-0001-9280-7407</orcidid><orcidid>https://orcid.org/0000-0002-0092-7856</orcidid><orcidid>https://orcid.org/0000-0003-1479-828X</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1600-5767 |
| ispartof | Journal of applied crystallography, 2017-12, Vol.50 (6), p.1821-1829 |
| issn | 1600-5767 0021-8898 1600-5767 |
| language | eng |
| recordid | cdi_proquest_journals_1972249405 |
| source | Wiley Journals; Alma/SFX Local Collection |
| subjects | Atomic structure Crystal defects Crystals Data processing Diffraction Diffraction patterns Distribution functions Faults Fourier transforms Mathematical models Nanocrystals pair distribution functions Powder powder diffraction Structural analysis Vibrations |
| title | NanoPDF64: software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-29T08%3A32%3A05IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=NanoPDF64:%20software%20package%20for%20theoretical%20calculation%20and%20quantitative%20real%E2%80%90space%20analysis%20of%20powder%20diffraction%20data%20of%20nanocrystals&rft.jtitle=Journal%20of%20applied%20crystallography&rft.au=Skrobas,%20Kazimierz&rft.date=2017-12&rft.volume=50&rft.issue=6&rft.spage=1821&rft.epage=1829&rft.pages=1821-1829&rft.issn=1600-5767&rft.eissn=1600-5767&rft_id=info:doi/10.1107/S1600576717013152&rft_dat=%3Cproquest_cross%3E1972249405%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1972249405&rft_id=info:pmid/&rfr_iscdi=true |