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Hydrogen solubility and diffusivity at Σ3 grain boundary of PdCu
First principles calculations have been performed to comparatively reveal hydrogen solubility and diffusivity at grain boundaries of BCC and FCC PdCu phases. It is found that the temperature-dependent hydrogen solubility at BCC Σ3 (112) GB of PdCu seems much higher than that in BCC PdCu bulk, while...
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| Published in: | RSC advances 2021-04, Vol.11 (22), p.13644-13652 |
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| Main Authors: | , |
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| Language: | English |
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| container_end_page | 13652 |
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| container_start_page | 13644 |
| container_title | RSC advances |
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| creator | Liu, L. C Gong, H. R |
| description | First principles calculations have been performed to comparatively reveal hydrogen solubility and diffusivity at grain boundaries of BCC and FCC PdCu phases. It is found that the temperature-dependent hydrogen solubility at BCC Σ3 (112) GB of PdCu seems much higher than that in BCC PdCu bulk, while hydrogen solubility in FCC Σ3 (111) GB of PdCu is much lower than that in its corresponding FCC bulk. Calculations also reveal that grain boundary has an important effect on hydrogen diffusion of BCC and FCC PdCu,
i.e.
, hydrogen diffusivities of BCC Σ3 (112) and FCC Σ3 (111) grain boundaries of PdCu seem much smaller and bigger than those of its corresponding bulks, respectively. The predicted results could deepen the comprehension of hydrogen solubility and diffusion of PdCu phases.
The atom structure of BCC PdCu Σ3 (112) GB, and hydrogen diffusion through BCC PdCu Σ3 (112) GB. |
| doi_str_mv | 10.1039/d0ra10133h |
| format | article |
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i.e.
, hydrogen diffusivities of BCC Σ3 (112) and FCC Σ3 (111) grain boundaries of PdCu seem much smaller and bigger than those of its corresponding bulks, respectively. The predicted results could deepen the comprehension of hydrogen solubility and diffusion of PdCu phases.
The atom structure of BCC PdCu Σ3 (112) GB, and hydrogen diffusion through BCC PdCu Σ3 (112) GB.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d0ra10133h</identifier><identifier>PMID: 35423865</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Body centered cubic lattice ; Chemistry ; Diffusion effects ; Diffusivity ; Face centered cubic lattice ; First principles ; Grain boundaries ; Hydrogen ; Mathematical analysis ; Solubility ; Temperature dependence</subject><ispartof>RSC advances, 2021-04, Vol.11 (22), p.13644-13652</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2021</rights><rights>This journal is © The Royal Society of Chemistry 2021 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c273h-9ac16aa435c307af14819b45ca247b2c61c551cd6d7945a4435c45be9f23293a3</citedby><cites>FETCH-LOGICAL-c273h-9ac16aa435c307af14819b45ca247b2c61c551cd6d7945a4435c45be9f23293a3</cites><orcidid>0000-0001-7600-0611</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697505/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697505/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,315,733,786,790,891,27957,27958,53827,53829</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35423865$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Liu, L. C</creatorcontrib><creatorcontrib>Gong, H. R</creatorcontrib><title>Hydrogen solubility and diffusivity at Σ3 grain boundary of PdCu</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><description>First principles calculations have been performed to comparatively reveal hydrogen solubility and diffusivity at grain boundaries of BCC and FCC PdCu phases. It is found that the temperature-dependent hydrogen solubility at BCC Σ3 (112) GB of PdCu seems much higher than that in BCC PdCu bulk, while hydrogen solubility in FCC Σ3 (111) GB of PdCu is much lower than that in its corresponding FCC bulk. Calculations also reveal that grain boundary has an important effect on hydrogen diffusion of BCC and FCC PdCu,
i.e.
, hydrogen diffusivities of BCC Σ3 (112) and FCC Σ3 (111) grain boundaries of PdCu seem much smaller and bigger than those of its corresponding bulks, respectively. The predicted results could deepen the comprehension of hydrogen solubility and diffusion of PdCu phases.
The atom structure of BCC PdCu Σ3 (112) GB, and hydrogen diffusion through BCC PdCu Σ3 (112) GB.</description><subject>Body centered cubic lattice</subject><subject>Chemistry</subject><subject>Diffusion effects</subject><subject>Diffusivity</subject><subject>Face centered cubic lattice</subject><subject>First principles</subject><subject>Grain boundaries</subject><subject>Hydrogen</subject><subject>Mathematical analysis</subject><subject>Solubility</subject><subject>Temperature dependence</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkctKAzEYhYMoWrQb98qAGxGquc9kI5R6qVBQRNchk2TalOmkJh2hz-P7-ExGW-slm-TnfBzOnwPAIYLnCBJxYWBQCCJCJluggyHlPQy52P713gPdGKcwHc4Q5mgX7BFGMSk464D-cGmCH9smi75uS1e7xTJTjcmMq6o2uteveZG9v5FsHJRrstK3jVFhmfkqezCD9gDsVKqOtru-98HzzfXTYNgb3d_eDfqjnsY5mfSE0ogrRQnTBOaqQrRAoqRMK0zzEmuONGNIG25yQZminyBlpRUVJlgQRfbB5cp33pYza7RtFkHVch7cLKWRXjn5V2ncRI79qyy4yBlkyeB0bRD8S2vjQs5c1LauVWN9GyVO38OLgjGR0JN_6NS3oUnrScwQwSRlpIk6W1E6-BiDrTZhEJSf5cgr-Nj_KmeY4OPf8TfodxUJOFoBIeqN-tMu-QC81pMq</recordid><startdate>20210413</startdate><enddate>20210413</enddate><creator>Liu, L. C</creator><creator>Gong, H. R</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-7600-0611</orcidid></search><sort><creationdate>20210413</creationdate><title>Hydrogen solubility and diffusivity at Σ3 grain boundary of PdCu</title><author>Liu, L. C ; Gong, H. R</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c273h-9ac16aa435c307af14819b45ca247b2c61c551cd6d7945a4435c45be9f23293a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Body centered cubic lattice</topic><topic>Chemistry</topic><topic>Diffusion effects</topic><topic>Diffusivity</topic><topic>Face centered cubic lattice</topic><topic>First principles</topic><topic>Grain boundaries</topic><topic>Hydrogen</topic><topic>Mathematical analysis</topic><topic>Solubility</topic><topic>Temperature dependence</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, L. C</creatorcontrib><creatorcontrib>Gong, H. R</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, L. C</au><au>Gong, H. R</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hydrogen solubility and diffusivity at Σ3 grain boundary of PdCu</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2021-04-13</date><risdate>2021</risdate><volume>11</volume><issue>22</issue><spage>13644</spage><epage>13652</epage><pages>13644-13652</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><notes>10.1039/d0ra10133h</notes><notes>Electronic supplementary information (ESI) available. See DOI</notes><notes>ObjectType-Article-1</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-2</notes><notes>content type line 23</notes><abstract>First principles calculations have been performed to comparatively reveal hydrogen solubility and diffusivity at grain boundaries of BCC and FCC PdCu phases. It is found that the temperature-dependent hydrogen solubility at BCC Σ3 (112) GB of PdCu seems much higher than that in BCC PdCu bulk, while hydrogen solubility in FCC Σ3 (111) GB of PdCu is much lower than that in its corresponding FCC bulk. Calculations also reveal that grain boundary has an important effect on hydrogen diffusion of BCC and FCC PdCu,
i.e.
, hydrogen diffusivities of BCC Σ3 (112) and FCC Σ3 (111) grain boundaries of PdCu seem much smaller and bigger than those of its corresponding bulks, respectively. The predicted results could deepen the comprehension of hydrogen solubility and diffusion of PdCu phases.
The atom structure of BCC PdCu Σ3 (112) GB, and hydrogen diffusion through BCC PdCu Σ3 (112) GB.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35423865</pmid><doi>10.1039/d0ra10133h</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0001-7600-0611</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2046-2069 |
| ispartof | RSC advances, 2021-04, Vol.11 (22), p.13644-13652 |
| issn | 2046-2069 2046-2069 |
| language | eng |
| recordid | cdi_rsc_primary_d0ra10133h |
| source | PubMed Central |
| subjects | Body centered cubic lattice Chemistry Diffusion effects Diffusivity Face centered cubic lattice First principles Grain boundaries Hydrogen Mathematical analysis Solubility Temperature dependence |
| title | Hydrogen solubility and diffusivity at Σ3 grain boundary of PdCu |
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