Application of DFT Simulation to the Investigation of Hydrogen Embrittlement Mechanism and Design of High Strength Low Alloy Steel
In this work, first-principles methods were performed to simulate interactions between hydrogen and common alloying elements of high strength low alloy (HSLA) steel. The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, tou...
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| Veröffentlicht in: | Materials 2022-12, Vol.16 (1), p.152 |
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| creator | Fan, Xiuru Mi, Zhishan Yang, Li Su, Hang |
| description | In this work, first-principles methods were performed to simulate interactions between hydrogen and common alloying elements of high strength low alloy (HSLA) steel. The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation. To evaluate the property deterioration under a hydrogen atmosphere, hydrogen embrittlement (HE) of HSLA steel attracts attention. However, due to the small size of hydrogen atoms, the mechanism of HE is challenging to observe directly by current experimental methods. To understand the HE mechanism at an atomic level, DFT methods were applied to simulate the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steel design is discussed. |
| doi_str_mv | 10.3390/ma16010152 |
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The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation. To evaluate the property deterioration under a hydrogen atmosphere, hydrogen embrittlement (HE) of HSLA steel attracts attention. However, due to the small size of hydrogen atoms, the mechanism of HE is challenging to observe directly by current experimental methods. To understand the HE mechanism at an atomic level, DFT methods were applied to simulate the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steel design is discussed.</description><identifier>ISSN: 1996-1944</identifier><identifier>EISSN: 1996-1944</identifier><identifier>DOI: 10.3390/ma16010152</identifier><identifier>PMID: 36614491</identifier><language>eng</language><publisher>Switzerland: MDPI AG</publisher><subject>Alloying effects ; Alloying elements ; Alloys ; Alternative energy sources ; Boron steel ; Clean energy ; Crack propagation ; Design ; Experimental methods ; First principles ; Grain boundaries ; High strength low alloy steels ; Hydrogen ; Hydrogen atoms ; Hydrogen embrittlement ; Hydrogen storage ; Investigations ; Mechanical properties ; Metal fatigue ; Nitrogen ; Propagation ; Renewable resources ; Research methodology ; Simulation ; Specialty steels ; Stainless steel ; Steel alloys</subject><ispartof>Materials, 2022-12, Vol.16 (1), p.152</ispartof><rights>COPYRIGHT 2022 MDPI AG</rights><rights>2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). 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The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation. To evaluate the property deterioration under a hydrogen atmosphere, hydrogen embrittlement (HE) of HSLA steel attracts attention. However, due to the small size of hydrogen atoms, the mechanism of HE is challenging to observe directly by current experimental methods. To understand the HE mechanism at an atomic level, DFT methods were applied to simulate the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure. Furthermore, the potential application of DFT to provide theoretical advice for HSLA steel design is discussed.</description><subject>Alloying effects</subject><subject>Alloying elements</subject><subject>Alloys</subject><subject>Alternative energy sources</subject><subject>Boron steel</subject><subject>Clean energy</subject><subject>Crack propagation</subject><subject>Design</subject><subject>Experimental methods</subject><subject>First principles</subject><subject>Grain boundaries</subject><subject>High strength low alloy steels</subject><subject>Hydrogen</subject><subject>Hydrogen atoms</subject><subject>Hydrogen embrittlement</subject><subject>Hydrogen storage</subject><subject>Investigations</subject><subject>Mechanical properties</subject><subject>Metal fatigue</subject><subject>Nitrogen</subject><subject>Propagation</subject><subject>Renewable resources</subject><subject>Research methodology</subject><subject>Simulation</subject><subject>Specialty steels</subject><subject>Stainless steel</subject><subject>Steel alloys</subject><issn>1996-1944</issn><issn>1996-1944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNpdkk1vFCEYx4nR2Kb24gcwJF6MydZhYJjlYrLpi22ypoe2Z8IyDzM0DKzA1OzVTy7t1LUKB8if3_PwvCH0nlQnlIrqy6gIr0hFmvoVOiRC8AURjL1-cT9AxyndV2VRSpa1eIsOKOeEMUEO0a_VduusVtkGj4PBZxe3-MaOk5uVHHAeAF_5B0jZ9nvsctfF0IPH5-Mm2pwdjOAz_g56UN6mESvf4TNItp9x2w_4JkfwfR7wOvzEK-fCrkgA7h16Y5RLcPx8HqG7i_Pb08vF-vrb1elqvdCMNXmx5C1UDQBXmgqlGBhaE0OIbjmtuN5AKUfNKQjKdCPqhpql0YKVVE3XUVLTI_R19rudNiN0ugQclZPbaEcVdzIoK_998XaQfXiQYlmT2cGnZwcx_JhKQeRokwbnlIcwJVm3nIhWCFoV9ON_6H2Yoi_pPVFElF40hTqZqV45kNabUP7VZXcwWh08GFv0VcualpUQWDH4PBvoGFKKYPbRk0o-joP8Ow4F_vAy3z36p_n0Nwq3sA8</recordid><startdate>20221223</startdate><enddate>20221223</enddate><creator>Fan, Xiuru</creator><creator>Mi, Zhishan</creator><creator>Yang, Li</creator><creator>Su, Hang</creator><general>MDPI AG</general><general>MDPI</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-7715-4241</orcidid></search><sort><creationdate>20221223</creationdate><title>Application of DFT Simulation to the Investigation of Hydrogen Embrittlement Mechanism and Design of High Strength Low Alloy Steel</title><author>Fan, Xiuru ; Mi, Zhishan ; Yang, Li ; Su, Hang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c445t-867e05ee6ac39aa4ef321f11c76306cbe339263e934c59253f8fc94366fdd3123</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Alloying effects</topic><topic>Alloying elements</topic><topic>Alloys</topic><topic>Alternative energy sources</topic><topic>Boron steel</topic><topic>Clean energy</topic><topic>Crack propagation</topic><topic>Design</topic><topic>Experimental methods</topic><topic>First principles</topic><topic>Grain boundaries</topic><topic>High strength low alloy steels</topic><topic>Hydrogen</topic><topic>Hydrogen atoms</topic><topic>Hydrogen embrittlement</topic><topic>Hydrogen storage</topic><topic>Investigations</topic><topic>Mechanical properties</topic><topic>Metal fatigue</topic><topic>Nitrogen</topic><topic>Propagation</topic><topic>Renewable resources</topic><topic>Research methodology</topic><topic>Simulation</topic><topic>Specialty steels</topic><topic>Stainless steel</topic><topic>Steel alloys</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fan, Xiuru</creatorcontrib><creatorcontrib>Mi, Zhishan</creatorcontrib><creatorcontrib>Yang, Li</creatorcontrib><creatorcontrib>Su, Hang</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>Materials Science Database</collection><collection>Materials Science Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Fan, Xiuru</au><au>Mi, Zhishan</au><au>Yang, Li</au><au>Su, Hang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Application of DFT Simulation to the Investigation of Hydrogen Embrittlement Mechanism and Design of High Strength Low Alloy Steel</atitle><jtitle>Materials</jtitle><addtitle>Materials (Basel)</addtitle><date>2022-12-23</date><risdate>2022</risdate><volume>16</volume><issue>1</issue><spage>152</spage><pages>152-</pages><issn>1996-1944</issn><eissn>1996-1944</eissn><abstract>In this work, first-principles methods were performed to simulate interactions between hydrogen and common alloying elements of high strength low alloy (HSLA) steel. The world has been convinced that hydrogen could be one of the future clean energy sources. HSLA steel with a balance of strength, toughness, and hydrogen embrittlement susceptibility is expected for application in large-scale hydrogen storage and transportation. To evaluate the property deterioration under a hydrogen atmosphere, hydrogen embrittlement (HE) of HSLA steel attracts attention. However, due to the small size of hydrogen atoms, the mechanism of HE is challenging to observe directly by current experimental methods. To understand the HE mechanism at an atomic level, DFT methods were applied to simulate the effects of alloying elements doping in bcc-Fe bulk structure and grain boundary structure. 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| subjects | Alloying effects Alloying elements Alloys Alternative energy sources Boron steel Clean energy Crack propagation Design Experimental methods First principles Grain boundaries High strength low alloy steels Hydrogen Hydrogen atoms Hydrogen embrittlement Hydrogen storage Investigations Mechanical properties Metal fatigue Nitrogen Propagation Renewable resources Research methodology Simulation Specialty steels Stainless steel Steel alloys |
| title | Application of DFT Simulation to the Investigation of Hydrogen Embrittlement Mechanism and Design of High Strength Low Alloy Steel |
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