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Tritium species diffusion on and desorption from γ-LiAlO2 (100) surface: A first-principles investigation
γ-LiAlO2 enriched in the 6Li isotope is a good candidate for tritium (T, 3H) production in nuclear reactor. To better understand its 3H production performance, first-principles calculations are performed to study the 3H-related species diffusion on and desorption from the γ-LiAlO2 (100) surface. For...
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| Published in: | Journal of nuclear materials 2020-11, Vol.540, p.152394, Article 152394 |
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| container_title | Journal of nuclear materials |
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| creator | Jia, Ting Senor, David J. Duan, Yuhua |
| description | γ-LiAlO2 enriched in the 6Li isotope is a good candidate for tritium (T, 3H) production in nuclear reactor. To better understand its 3H production performance, first-principles calculations are performed to study the 3H-related species diffusion on and desorption from the γ-LiAlO2 (100) surface. For the diffusion process, we investigate the pathways and energy barriers for the T and OT diffusion on the pristine and defective γ-LiAlO2 (100) surfaces. Our results reveal that the O and Li/Al atoms of the surface layer play important roles for T and OT diffusion, respectively. By comparing with its diffusion barrier in bulk γ-LiAlO2, the order of energy barrier for T diffusion is: bulk |
| doi_str_mv | 10.1016/j.jnucmat.2020.152394 |
| format | article |
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•The O and Li/Al atoms of surface layer of γ-LiAlO2 play important roles for T and OT diffusions, respectively.•The order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion.•The diffusion-mediating atoms and space are two different key factors for T and OT diffusion.•The desorption behavior of substitutional 3H-related species is nearly prohibited under conventional conditions.</description><identifier>ISSN: 0022-3115</identifier><identifier>EISSN: 1873-4820</identifier><identifier>DOI: 10.1016/j.jnucmat.2020.152394</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Density functional theory ; Desorption ; Diffusion ; Diffusion and desorption ; Diffusion barriers ; Diffusion layers ; First principles ; Investigations ; NUCLEAR FUEL CYCLE AND FUEL MATERIALS ; Nuclear reactors ; Species ; Species diffusion ; Surface layers ; Tritium ; Tritium species ; γ-LiAlO2 surface</subject><ispartof>Journal of nuclear materials, 2020-11, Vol.540, p.152394, Article 152394</ispartof><rights>2020 Elsevier B.V.</rights><rights>Copyright Elsevier BV Nov 2020</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c411t-e3bb89b32ff42133d59a7256d0aa4740706b209961de24d1d6707b4d69635e8a3</citedby><cites>FETCH-LOGICAL-c411t-e3bb89b32ff42133d59a7256d0aa4740706b209961de24d1d6707b4d69635e8a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27924,27925</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/1642455$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Jia, Ting</creatorcontrib><creatorcontrib>Senor, David J.</creatorcontrib><creatorcontrib>Duan, Yuhua</creatorcontrib><creatorcontrib>National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)</creatorcontrib><title>Tritium species diffusion on and desorption from γ-LiAlO2 (100) surface: A first-principles investigation</title><title>Journal of nuclear materials</title><description>γ-LiAlO2 enriched in the 6Li isotope is a good candidate for tritium (T, 3H) production in nuclear reactor. To better understand its 3H production performance, first-principles calculations are performed to study the 3H-related species diffusion on and desorption from the γ-LiAlO2 (100) surface. For the diffusion process, we investigate the pathways and energy barriers for the T and OT diffusion on the pristine and defective γ-LiAlO2 (100) surfaces. Our results reveal that the O and Li/Al atoms of the surface layer play important roles for T and OT diffusion, respectively. By comparing with its diffusion barrier in bulk γ-LiAlO2, the order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion. Space is the prime factor for OT diffusion, while diffusion-mediating atom instead of space becomes the key factor for T diffusion. For the desorption process, we investigate the 3H-related species (T, OT, T2, and T2O) desorption from the γ-LiAlO2 (100) surface. The desorption energies we obtained are so high that the desorption behavior of all the 3H-related species is nearly prohibited. We expect the possible T2 or T2O release from the large accumulation of 3H atoms on the surface.
•The O and Li/Al atoms of surface layer of γ-LiAlO2 play important roles for T and OT diffusions, respectively.•The order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion.•The diffusion-mediating atoms and space are two different key factors for T and OT diffusion.•The desorption behavior of substitutional 3H-related species is nearly prohibited under conventional conditions.</description><subject>Density functional theory</subject><subject>Desorption</subject><subject>Diffusion</subject><subject>Diffusion and desorption</subject><subject>Diffusion barriers</subject><subject>Diffusion layers</subject><subject>First principles</subject><subject>Investigations</subject><subject>NUCLEAR FUEL CYCLE AND FUEL MATERIALS</subject><subject>Nuclear reactors</subject><subject>Species</subject><subject>Species diffusion</subject><subject>Surface layers</subject><subject>Tritium</subject><subject>Tritium species</subject><subject>γ-LiAlO2 surface</subject><issn>0022-3115</issn><issn>1873-4820</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNqFUMtqHDEQFCYBb5x8gkEkl-Qwm9ZzdnIJi_ELFnxxzkKjh6NhV5pIMwZ_V_4j32QN43ugoaG7qrq6ELoksCVA5PdhO8TZnPS0pUDrTFDW8TO0IbuWNXxH4R3aAFDaMELEOfpQygAAogOxQcNjDlOYT7iMzgRXsA3ezyWkiGvpaLF1JeVxWiY-pxP-97c5hP3xgeKvBOAbLnP22rgfeI99yGVqxhyiCeOxioX47MoUnvRC_4jee30s7tNbv0C_bq4fr-6aw8Pt_dX-0BhOyNQ41ve7rmfUe04JY1Z0uqVCWtCatxxakD2FrpPEOsotsbKFtudWdpIJt9PsAn1edVM9rYoJkzO_TYrRmUkRySkXooK-rKAxpz9zNamGNOdYfallL1pJYEGJFWVyKiU7r-pzJ51fFAG1ZK8G9Za9WrJXa_aV93Plufrnc3B5seGicTbkxYVN4T8Kr14KjsQ</recordid><startdate>20201101</startdate><enddate>20201101</enddate><creator>Jia, Ting</creator><creator>Senor, David J.</creator><creator>Duan, Yuhua</creator><general>Elsevier B.V</general><general>Elsevier BV</general><general>Elsevier</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><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>20201101</creationdate><title>Tritium species diffusion on and desorption from γ-LiAlO2 (100) surface: A first-principles investigation</title><author>Jia, Ting ; Senor, David J. ; Duan, Yuhua</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c411t-e3bb89b32ff42133d59a7256d0aa4740706b209961de24d1d6707b4d69635e8a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Density functional theory</topic><topic>Desorption</topic><topic>Diffusion</topic><topic>Diffusion and desorption</topic><topic>Diffusion barriers</topic><topic>Diffusion layers</topic><topic>First principles</topic><topic>Investigations</topic><topic>NUCLEAR FUEL CYCLE AND FUEL MATERIALS</topic><topic>Nuclear reactors</topic><topic>Species</topic><topic>Species diffusion</topic><topic>Surface layers</topic><topic>Tritium</topic><topic>Tritium species</topic><topic>γ-LiAlO2 surface</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jia, Ting</creatorcontrib><creatorcontrib>Senor, David J.</creatorcontrib><creatorcontrib>Duan, Yuhua</creatorcontrib><creatorcontrib>National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)</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><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Journal of nuclear materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jia, Ting</au><au>Senor, David J.</au><au>Duan, Yuhua</au><aucorp>National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Tritium species diffusion on and desorption from γ-LiAlO2 (100) surface: A first-principles investigation</atitle><jtitle>Journal of nuclear materials</jtitle><date>2020-11-01</date><risdate>2020</risdate><volume>540</volume><spage>152394</spage><pages>152394-</pages><artnum>152394</artnum><issn>0022-3115</issn><eissn>1873-4820</eissn><abstract>γ-LiAlO2 enriched in the 6Li isotope is a good candidate for tritium (T, 3H) production in nuclear reactor. To better understand its 3H production performance, first-principles calculations are performed to study the 3H-related species diffusion on and desorption from the γ-LiAlO2 (100) surface. For the diffusion process, we investigate the pathways and energy barriers for the T and OT diffusion on the pristine and defective γ-LiAlO2 (100) surfaces. Our results reveal that the O and Li/Al atoms of the surface layer play important roles for T and OT diffusion, respectively. By comparing with its diffusion barrier in bulk γ-LiAlO2, the order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion. Space is the prime factor for OT diffusion, while diffusion-mediating atom instead of space becomes the key factor for T diffusion. For the desorption process, we investigate the 3H-related species (T, OT, T2, and T2O) desorption from the γ-LiAlO2 (100) surface. The desorption energies we obtained are so high that the desorption behavior of all the 3H-related species is nearly prohibited. We expect the possible T2 or T2O release from the large accumulation of 3H atoms on the surface.
•The O and Li/Al atoms of surface layer of γ-LiAlO2 play important roles for T and OT diffusions, respectively.•The order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion.•The diffusion-mediating atoms and space are two different key factors for T and OT diffusion.•The desorption behavior of substitutional 3H-related species is nearly prohibited under conventional conditions.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jnucmat.2020.152394</doi><oa>free_for_read</oa></addata></record> |
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| source | ScienceDirect Freedom Collection 2022-2024 |
| subjects | Density functional theory Desorption Diffusion Diffusion and desorption Diffusion barriers Diffusion layers First principles Investigations NUCLEAR FUEL CYCLE AND FUEL MATERIALS Nuclear reactors Species Species diffusion Surface layers Tritium Tritium species γ-LiAlO2 surface |
| title | Tritium species diffusion on and desorption from γ-LiAlO2 (100) surface: A first-principles investigation |
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