Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study
[Display omitted] •Vibrational free energies of hydrogen solid solution and titanium hydrides are calculated.•Solubility of hydrogen in titanium is predicted.•The influence of hydrogen on concentration of H-vacancy complexes is estimated. The saturation solubility of hydrogen with respect to titaniu...
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| Veröffentlicht in: | Computational materials science 2016-03, Vol.114, p.199-208 |
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| container_title | Computational materials science |
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| creator | Poletaev, D.O. Aksyonov, D.A. Vo, Dat Duy Lipnitskii, A.G. |
| description | [Display omitted]
•Vibrational free energies of hydrogen solid solution and titanium hydrides are calculated.•Solubility of hydrogen in titanium is predicted.•The influence of hydrogen on concentration of H-vacancy complexes is estimated.
The saturation solubility of hydrogen with respect to titanium hydrides, and the concentration of H-vacancy complexes in α-Ti are predicted on the basis of a thermodynamic model and ab initio calculated free energies. The presence of hydrogen increases the vacancy complex concentration by several orders of magnitude, with most of these complexes containing three H atoms. We show also that the solubility of hydrogen within the titanium is strongly influenced by the temperature-dependent free energy terms, and that by including these terms in the thermodynamic model it is possible to obtain good agreement with experiment. |
| doi_str_mv | 10.1016/j.commatsci.2015.12.037 |
| format | Article |
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•Vibrational free energies of hydrogen solid solution and titanium hydrides are calculated.•Solubility of hydrogen in titanium is predicted.•The influence of hydrogen on concentration of H-vacancy complexes is estimated.
The saturation solubility of hydrogen with respect to titanium hydrides, and the concentration of H-vacancy complexes in α-Ti are predicted on the basis of a thermodynamic model and ab initio calculated free energies. The presence of hydrogen increases the vacancy complex concentration by several orders of magnitude, with most of these complexes containing three H atoms. We show also that the solubility of hydrogen within the titanium is strongly influenced by the temperature-dependent free energy terms, and that by including these terms in the thermodynamic model it is possible to obtain good agreement with experiment.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2015.12.037</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>First-principles calculations ; Free energy ; Hydrides ; Hydrogen solubility ; Hydrogen storage ; Mathematical models ; Solubility ; Thermodynamic models ; TiH hydrides ; Titanium ; Vacancies</subject><ispartof>Computational materials science, 2016-03, Vol.114, p.199-208</ispartof><rights>2015 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c348t-fde8df2c3d3bec86bf3a412c2b7467fadfa53405c30084e57ef3f9be79668a783</citedby><cites>FETCH-LOGICAL-c348t-fde8df2c3d3bec86bf3a412c2b7467fadfa53405c30084e57ef3f9be79668a783</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0927025615008137$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids></links><search><creatorcontrib>Poletaev, D.O.</creatorcontrib><creatorcontrib>Aksyonov, D.A.</creatorcontrib><creatorcontrib>Vo, Dat Duy</creatorcontrib><creatorcontrib>Lipnitskii, A.G.</creatorcontrib><title>Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study</title><title>Computational materials science</title><description>[Display omitted]
•Vibrational free energies of hydrogen solid solution and titanium hydrides are calculated.•Solubility of hydrogen in titanium is predicted.•The influence of hydrogen on concentration of H-vacancy complexes is estimated.
The saturation solubility of hydrogen with respect to titanium hydrides, and the concentration of H-vacancy complexes in α-Ti are predicted on the basis of a thermodynamic model and ab initio calculated free energies. The presence of hydrogen increases the vacancy complex concentration by several orders of magnitude, with most of these complexes containing three H atoms. We show also that the solubility of hydrogen within the titanium is strongly influenced by the temperature-dependent free energy terms, and that by including these terms in the thermodynamic model it is possible to obtain good agreement with experiment.</description><subject>First-principles calculations</subject><subject>Free energy</subject><subject>Hydrides</subject><subject>Hydrogen solubility</subject><subject>Hydrogen storage</subject><subject>Mathematical models</subject><subject>Solubility</subject><subject>Thermodynamic models</subject><subject>TiH hydrides</subject><subject>Titanium</subject><subject>Vacancies</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNqFkEtP3DAUhS0EUofHb6iX3ST1I4kddiMeBQmpG7q2nOtrxqMknsYOkH9P0FTdsrqbc76j-xHynbOSM9783JcQh8HmBKEUjNclFyWT6oRsuFZtwTTjp2TDWqEKJurmGzlPac_WZqvFhsDD4qb4giNNsZ-70Ie80DDSHRxoDtmOYR7oW8g7mndILUCcx0yjp68W7AgLXccPPb5jonZ0dLfSgsN0Tbf09v6Zpjy75ZKcedsnvPp3L8if-7vnm4fi6fevx5vtUwGy0rnwDrXzAqSTHYJuOi9txQWITlWN8tZ5W8uK1SAZ0xXWCr30bYeqbRptlZYX5MeRe5ji3xlTNkNIgH1vR4xzMlzphqtWaL5G1TEKU0xpQm8OUxjstBjOzKdWszf_tZpPrYYLs2pdm9tjE9dPXgNOZk3gCOjChJCNi-FLxgd0N4cA</recordid><startdate>201603</startdate><enddate>201603</enddate><creator>Poletaev, D.O.</creator><creator>Aksyonov, D.A.</creator><creator>Vo, Dat Duy</creator><creator>Lipnitskii, A.G.</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>201603</creationdate><title>Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study</title><author>Poletaev, D.O. ; Aksyonov, D.A. ; Vo, Dat Duy ; Lipnitskii, A.G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-fde8df2c3d3bec86bf3a412c2b7467fadfa53405c30084e57ef3f9be79668a783</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>First-principles calculations</topic><topic>Free energy</topic><topic>Hydrides</topic><topic>Hydrogen solubility</topic><topic>Hydrogen storage</topic><topic>Mathematical models</topic><topic>Solubility</topic><topic>Thermodynamic models</topic><topic>TiH hydrides</topic><topic>Titanium</topic><topic>Vacancies</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Poletaev, D.O.</creatorcontrib><creatorcontrib>Aksyonov, D.A.</creatorcontrib><creatorcontrib>Vo, Dat Duy</creatorcontrib><creatorcontrib>Lipnitskii, A.G.</creatorcontrib><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Poletaev, D.O.</au><au>Aksyonov, D.A.</au><au>Vo, Dat Duy</au><au>Lipnitskii, A.G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study</atitle><jtitle>Computational materials science</jtitle><date>2016-03</date><risdate>2016</risdate><volume>114</volume><spage>199</spage><epage>208</epage><pages>199-208</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>[Display omitted]
•Vibrational free energies of hydrogen solid solution and titanium hydrides are calculated.•Solubility of hydrogen in titanium is predicted.•The influence of hydrogen on concentration of H-vacancy complexes is estimated.
The saturation solubility of hydrogen with respect to titanium hydrides, and the concentration of H-vacancy complexes in α-Ti are predicted on the basis of a thermodynamic model and ab initio calculated free energies. The presence of hydrogen increases the vacancy complex concentration by several orders of magnitude, with most of these complexes containing three H atoms. We show also that the solubility of hydrogen within the titanium is strongly influenced by the temperature-dependent free energy terms, and that by including these terms in the thermodynamic model it is possible to obtain good agreement with experiment.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2015.12.037</doi><tpages>10</tpages></addata></record> |
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| ispartof | Computational materials science, 2016-03, Vol.114, p.199-208 |
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| language | eng |
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| source | Elsevier ScienceDirect Journals |
| subjects | First-principles calculations Free energy Hydrides Hydrogen solubility Hydrogen storage Mathematical models Solubility Thermodynamic models TiH hydrides Titanium Vacancies |
| title | Hydrogen solubility in hcp titanium with the account of vacancy complexes and hydrides: A DFT study |
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