Towards understanding the mechanism of rhenium and osmium precipitation in tungsten and its implication for tungsten-based alloys
Using a first-principles method in combination with thermodynamic models, we investigate the interaction between rhenium/osmium (Re/Os) and defects to explore the mechanism of radiation-induced Re/Os precipitation in tungsten (W). We demonstrate that radiation-induced defects play a key role in the...
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| Veröffentlicht in: | Journal of nuclear materials 2018-07, Vol.505, p.30-43 |
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| creator | Li, Yu-Hao Zhou, Hong-Bo Deng, Huiqiu Lu, Gang Lu, Guang-Hong |
| description | Using a first-principles method in combination with thermodynamic models, we investigate the interaction between rhenium/osmium (Re/Os) and defects to explore the mechanism of radiation-induced Re/Os precipitation in tungsten (W). We demonstrate that radiation-induced defects play a key role in the solute precipitation in W, especially for self-interstitial atoms (SIAs). The presence of SIAs can significantly reduce the total nucleation free energy change of Re/Os, and thus facilitate the nucleation of Re/Os in W. Further, SIA is shown to be easily trapped by Re/Os once overcoming a low energy barrier, forming a W-Re/Os mixed dumbbell. Such W-Re/Os dumbbell forms a high stable Re/Os-Re/Os dumbbell structure with the substitutional Re/Os atoms, which can serve as a trapping centre for subsequent interstitial-Re/Os, leading to the growth of Re/Os-rich clusters. Consequently, an interstitial-mediated migration and aggregation mechanism for Re/Os precipitation in W has been proposed. Our results reveale that the alloying elements-defects interaction has significantly effect on their behaviors under irradiation, which should be considered in the design of W-based alloys for future fusion devices. |
| doi_str_mv | 10.1016/j.jnucmat.2018.03.035 |
| format | Article |
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We demonstrate that radiation-induced defects play a key role in the solute precipitation in W, especially for self-interstitial atoms (SIAs). The presence of SIAs can significantly reduce the total nucleation free energy change of Re/Os, and thus facilitate the nucleation of Re/Os in W. Further, SIA is shown to be easily trapped by Re/Os once overcoming a low energy barrier, forming a W-Re/Os mixed dumbbell. Such W-Re/Os dumbbell forms a high stable Re/Os-Re/Os dumbbell structure with the substitutional Re/Os atoms, which can serve as a trapping centre for subsequent interstitial-Re/Os, leading to the growth of Re/Os-rich clusters. Consequently, an interstitial-mediated migration and aggregation mechanism for Re/Os precipitation in W has been proposed. Our results reveale that the alloying elements-defects interaction has significantly effect on their behaviors under irradiation, which should be considered in the design of W-based alloys for future fusion devices.</description><identifier>ISSN: 0022-3115</identifier><identifier>EISSN: 1873-4820</identifier><identifier>DOI: 10.1016/j.jnucmat.2018.03.035</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Alloying effects ; Alloying elements ; Alloys ; Atomic structure ; Atoms & subatomic particles ; Chemical precipitation ; Defects ; First principles ; Free energy ; Fusion ; Interstitial-mediated migration and aggregation ; Irradiation ; Migration ; Nucleation ; Nuclei ; Osmium ; Precipitation hardening ; Radiation ; Radiation effects ; Radiation-induced precipitation ; Rhenium ; Thermodynamic models ; Tungsten ; Tungsten base alloys</subject><ispartof>Journal of nuclear materials, 2018-07, Vol.505, p.30-43</ispartof><rights>2018 Elsevier B.V.</rights><rights>Copyright Elsevier BV Jul 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c403t-27d078d80127059064a933175d9b761a61650d0105c814077069f1cc7b46bceb3</citedby><cites>FETCH-LOGICAL-c403t-27d078d80127059064a933175d9b761a61650d0105c814077069f1cc7b46bceb3</cites><orcidid>0000-0001-8986-104X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jnucmat.2018.03.035$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids></links><search><creatorcontrib>Li, Yu-Hao</creatorcontrib><creatorcontrib>Zhou, Hong-Bo</creatorcontrib><creatorcontrib>Deng, Huiqiu</creatorcontrib><creatorcontrib>Lu, Gang</creatorcontrib><creatorcontrib>Lu, Guang-Hong</creatorcontrib><title>Towards understanding the mechanism of rhenium and osmium precipitation in tungsten and its implication for tungsten-based alloys</title><title>Journal of nuclear materials</title><description>Using a first-principles method in combination with thermodynamic models, we investigate the interaction between rhenium/osmium (Re/Os) and defects to explore the mechanism of radiation-induced Re/Os precipitation in tungsten (W). We demonstrate that radiation-induced defects play a key role in the solute precipitation in W, especially for self-interstitial atoms (SIAs). The presence of SIAs can significantly reduce the total nucleation free energy change of Re/Os, and thus facilitate the nucleation of Re/Os in W. Further, SIA is shown to be easily trapped by Re/Os once overcoming a low energy barrier, forming a W-Re/Os mixed dumbbell. Such W-Re/Os dumbbell forms a high stable Re/Os-Re/Os dumbbell structure with the substitutional Re/Os atoms, which can serve as a trapping centre for subsequent interstitial-Re/Os, leading to the growth of Re/Os-rich clusters. Consequently, an interstitial-mediated migration and aggregation mechanism for Re/Os precipitation in W has been proposed. Our results reveale that the alloying elements-defects interaction has significantly effect on their behaviors under irradiation, which should be considered in the design of W-based alloys for future fusion devices.</description><subject>Alloying effects</subject><subject>Alloying elements</subject><subject>Alloys</subject><subject>Atomic structure</subject><subject>Atoms & subatomic particles</subject><subject>Chemical precipitation</subject><subject>Defects</subject><subject>First principles</subject><subject>Free energy</subject><subject>Fusion</subject><subject>Interstitial-mediated migration and aggregation</subject><subject>Irradiation</subject><subject>Migration</subject><subject>Nucleation</subject><subject>Nuclei</subject><subject>Osmium</subject><subject>Precipitation hardening</subject><subject>Radiation</subject><subject>Radiation effects</subject><subject>Radiation-induced precipitation</subject><subject>Rhenium</subject><subject>Thermodynamic models</subject><subject>Tungsten</subject><subject>Tungsten base alloys</subject><issn>0022-3115</issn><issn>1873-4820</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNqFUEtLxDAQDqLguvoThIDnrpOmabonkcUXLHhZzyFN0t2UbVKTVPHoP7d1F6_CwAx8j5n5ELomsCBAytt20bpBdTItciDVAuhY7ATNSMVpVlQ5nKIZQJ5nlBB2ji5ibAGALYHN0PfGf8qgIx6cNiEm6bR1W5x2BndG7aSzscO-wWFnnB06POLYx24a-2CU7W2SyXqHrcNpcNuYjPsl2RSx7fq9VQe88eGPkNUyGo3lfu-_4iU6a-Q-mqtjn6O3x4fN6jlbvz69rO7XmSqApiznGnilKyA5n24vC7mklHCmlzUviSxJyUADAaYqUgDnUC4bohSvi7JWpqZzdHPw7YN_H0xMovVDcONKkUNFJ2NKRxY7sFTwMQbTiD7YToYvQUBMaYtWHNMWU9oC6Fhs1N0ddGZ84cOaIKKyximj7RhTEtrbfxx-AC2YjOA</recordid><startdate>201807</startdate><enddate>201807</enddate><creator>Li, Yu-Hao</creator><creator>Zhou, Hong-Bo</creator><creator>Deng, Huiqiu</creator><creator>Lu, Gang</creator><creator>Lu, Guang-Hong</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7SR</scope><scope>7ST</scope><scope>7TB</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>JG9</scope><scope>L7M</scope><scope>SOI</scope><orcidid>https://orcid.org/0000-0001-8986-104X</orcidid></search><sort><creationdate>201807</creationdate><title>Towards understanding the mechanism of rhenium and osmium precipitation in tungsten and its implication for tungsten-based alloys</title><author>Li, Yu-Hao ; Zhou, Hong-Bo ; Deng, Huiqiu ; Lu, Gang ; Lu, Guang-Hong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c403t-27d078d80127059064a933175d9b761a61650d0105c814077069f1cc7b46bceb3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Alloying effects</topic><topic>Alloying elements</topic><topic>Alloys</topic><topic>Atomic structure</topic><topic>Atoms & subatomic particles</topic><topic>Chemical precipitation</topic><topic>Defects</topic><topic>First principles</topic><topic>Free energy</topic><topic>Fusion</topic><topic>Interstitial-mediated migration and aggregation</topic><topic>Irradiation</topic><topic>Migration</topic><topic>Nucleation</topic><topic>Nuclei</topic><topic>Osmium</topic><topic>Precipitation hardening</topic><topic>Radiation</topic><topic>Radiation effects</topic><topic>Radiation-induced precipitation</topic><topic>Rhenium</topic><topic>Thermodynamic models</topic><topic>Tungsten</topic><topic>Tungsten base alloys</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Yu-Hao</creatorcontrib><creatorcontrib>Zhou, Hong-Bo</creatorcontrib><creatorcontrib>Deng, Huiqiu</creatorcontrib><creatorcontrib>Lu, Gang</creatorcontrib><creatorcontrib>Lu, Guang-Hong</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Environment Abstracts</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><jtitle>Journal of nuclear materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Li, Yu-Hao</au><au>Zhou, Hong-Bo</au><au>Deng, Huiqiu</au><au>Lu, Gang</au><au>Lu, Guang-Hong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Towards understanding the mechanism of rhenium and osmium precipitation in tungsten and its implication for tungsten-based alloys</atitle><jtitle>Journal of nuclear materials</jtitle><date>2018-07</date><risdate>2018</risdate><volume>505</volume><spage>30</spage><epage>43</epage><pages>30-43</pages><issn>0022-3115</issn><eissn>1873-4820</eissn><abstract>Using a first-principles method in combination with thermodynamic models, we investigate the interaction between rhenium/osmium (Re/Os) and defects to explore the mechanism of radiation-induced Re/Os precipitation in tungsten (W). We demonstrate that radiation-induced defects play a key role in the solute precipitation in W, especially for self-interstitial atoms (SIAs). The presence of SIAs can significantly reduce the total nucleation free energy change of Re/Os, and thus facilitate the nucleation of Re/Os in W. Further, SIA is shown to be easily trapped by Re/Os once overcoming a low energy barrier, forming a W-Re/Os mixed dumbbell. Such W-Re/Os dumbbell forms a high stable Re/Os-Re/Os dumbbell structure with the substitutional Re/Os atoms, which can serve as a trapping centre for subsequent interstitial-Re/Os, leading to the growth of Re/Os-rich clusters. Consequently, an interstitial-mediated migration and aggregation mechanism for Re/Os precipitation in W has been proposed. Our results reveale that the alloying elements-defects interaction has significantly effect on their behaviors under irradiation, which should be considered in the design of W-based alloys for future fusion devices.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jnucmat.2018.03.035</doi><tpages>14</tpages><orcidid>https://orcid.org/0000-0001-8986-104X</orcidid></addata></record> |
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| source | ScienceDirect Journals (5 years ago - present) |
| subjects | Alloying effects Alloying elements Alloys Atomic structure Atoms & subatomic particles Chemical precipitation Defects First principles Free energy Fusion Interstitial-mediated migration and aggregation Irradiation Migration Nucleation Nuclei Osmium Precipitation hardening Radiation Radiation effects Radiation-induced precipitation Rhenium Thermodynamic models Tungsten Tungsten base alloys |
| title | Towards understanding the mechanism of rhenium and osmium precipitation in tungsten and its implication for tungsten-based alloys |
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