First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW
Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K. In this study, the mechanical properties of MoNbTaTiW REDEA are examined by applying calcula...
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| Veröffentlicht in: | International journal of minerals, metallurgy and materials metallurgy and materials, 2020-10, Vol.27 (10), p.1398-1404 |
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| creator | Bhandari, Uttam Zhang, Congyan Guo, Shengmin Yang, Shizhong |
| description | Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K. In this study, the mechanical properties of MoNbTaTiW REDEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a large unit cell with 100 randomized atoms. The phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low temperature. The predicted phase, shear modulus, Young’s modulus, Poisson’s ratio, and hardness values are consistent with available experimental results. The linear thermal expansion coefficient, vibrational entropy, and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye-Grüneisen theory. These results may provide a basis for future research related to the application of RHEAs. |
| doi_str_mv | 10.1007/s12613-020-2077-1 |
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In this study, the mechanical properties of MoNbTaTiW REDEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a large unit cell with 100 randomized atoms. The phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low temperature. The predicted phase, shear modulus, Young’s modulus, Poisson’s ratio, and hardness values are consistent with available experimental results. The linear thermal expansion coefficient, vibrational entropy, and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye-Grüneisen theory. These results may provide a basis for future research related to the application of RHEAs.</description><identifier>ISSN: 1674-4799</identifier><identifier>EISSN: 1869-103X</identifier><identifier>DOI: 10.1007/s12613-020-2077-1</identifier><language>eng</language><publisher>Beijing: University of Science and Technology Beijing</publisher><subject>Alloys ; Approximation ; Ceramics ; Characterization and Evaluation of Materials ; Chemistry and Materials Science ; Composites ; Corrosion and Coatings ; Density functional theory ; Ductility ; Entropy ; First principles ; Glass ; High entropy alloys ; High temperature ; high-entropy alloy ; Low temperature ; MATERIALS SCIENCE ; Mathematical analysis ; Mechanical properties ; Metallic Materials ; Modulus of elasticity ; MoNbTaTiW ; Natural Materials ; Phase diagrams ; Physical properties ; Poisson's ratio ; Shear modulus ; Software ; Strain hardening ; Surfaces and Interfaces ; Thermal expansion ; Thermal properties ; Thermodynamic properties ; Thin Films ; Tribology ; Unit cell ; Yield stress</subject><ispartof>International journal of minerals, metallurgy and materials, 2020-10, Vol.27 (10), p.1398-1404</ispartof><rights>University of Science and Technology Beijing and Springer-Verlag GmbH Germany, part of Springer Nature 2020</rights><rights>University of Science and Technology Beijing and Springer-Verlag GmbH Germany, part of Springer Nature 2020.</rights><rights>Copyright © Wanfang Data Co. 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All Rights Reserved.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c422t-e8e236613a18ca68927fdff5a23405302eeaaff2a2b186cf0b8965ba577961c33</citedby><cites>FETCH-LOGICAL-c422t-e8e236613a18ca68927fdff5a23405302eeaaff2a2b186cf0b8965ba577961c33</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/bjkjdxxb-e/bjkjdxxb-e.jpg</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s12613-020-2077-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://www.proquest.com/docview/2920285845?pq-origsite=primo$$EHTML$$P50$$Gproquest$$H</linktohtml><link.rule.ids>230,314,776,780,881,21367,27901,27902,33721,41464,42533,43781,51294</link.rule.ids><backlink>$$Uhttps://www.osti.gov/servlets/purl/1865409$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Bhandari, Uttam</creatorcontrib><creatorcontrib>Zhang, Congyan</creatorcontrib><creatorcontrib>Guo, Shengmin</creatorcontrib><creatorcontrib>Yang, Shizhong</creatorcontrib><creatorcontrib>Southern Univ. and A&M College, Baton Rouge, LA (United States)</creatorcontrib><title>First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW</title><title>International journal of minerals, metallurgy and materials</title><addtitle>Int J Miner Metall Mater</addtitle><description>Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K. In this study, the mechanical properties of MoNbTaTiW REDEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a large unit cell with 100 randomized atoms. The phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low temperature. The predicted phase, shear modulus, Young’s modulus, Poisson’s ratio, and hardness values are consistent with available experimental results. The linear thermal expansion coefficient, vibrational entropy, and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye-Grüneisen theory. These results may provide a basis for future research related to the application of RHEAs.</description><subject>Alloys</subject><subject>Approximation</subject><subject>Ceramics</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Composites</subject><subject>Corrosion and Coatings</subject><subject>Density functional theory</subject><subject>Ductility</subject><subject>Entropy</subject><subject>First principles</subject><subject>Glass</subject><subject>High entropy alloys</subject><subject>High temperature</subject><subject>high-entropy alloy</subject><subject>Low temperature</subject><subject>MATERIALS SCIENCE</subject><subject>Mathematical analysis</subject><subject>Mechanical properties</subject><subject>Metallic Materials</subject><subject>Modulus of elasticity</subject><subject>MoNbTaTiW</subject><subject>Natural Materials</subject><subject>Phase diagrams</subject><subject>Physical properties</subject><subject>Poisson's ratio</subject><subject>Shear modulus</subject><subject>Software</subject><subject>Strain hardening</subject><subject>Surfaces and Interfaces</subject><subject>Thermal expansion</subject><subject>Thermal properties</subject><subject>Thermodynamic properties</subject><subject>Thin Films</subject><subject>Tribology</subject><subject>Unit cell</subject><subject>Yield stress</subject><issn>1674-4799</issn><issn>1869-103X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNp1kV9LwzAUxYMoOKcfwLeijxJN0j9pH2U4FaaCTPQtpGmypa5JTTLcvr0pFXzyKZfwO4d7zwHgHKNrjBC98ZgUOIWIIEgQpRAfgAkuiwpilH4cxrmgGcxoVR2DE-9bhApKEZ2A17l2PsDeaSN0v5E-8WHb7BNrkrCWSSfFmhst-Cbhphm-XGebveGdFknvbC9d0FFkVfJkn-slX-r3U3Ck-MbLs993Ct7md8vZA1y83D_ObhdQZIQEKEtJ0iIuzXEpeFFWhKpGqZyTNEN5ioiUnCtFOKnjIUKhuqyKvOY5pVWBRZpOwcXoa33QzAsd4rLCGiNFYFGSZ6iK0NUIfXOjuFmx1m6diWuxuv1sm92uZpLE1GKIeLC8HOl42tdW-vCHkypiZV5meaTwSAlnvXdSsRhfx92eYcSGNtjYBou-bGiD4agho8YPUa-k-3P-X_QDl2iL7Q</recordid><startdate>20201001</startdate><enddate>20201001</enddate><creator>Bhandari, Uttam</creator><creator>Zhang, Congyan</creator><creator>Guo, Shengmin</creator><creator>Yang, Shizhong</creator><general>University of Science and Technology Beijing</general><general>Springer Nature B.V</general><general>Department of Computer Science, Southern University and Agricultural & Mechanical College, Baton Rouge, Louisiana 70813, USA%Department of Mechanical and Industrial Engineering, Louisiana State University, Baton Rouge, Louisiana 70803, USA</general><general>Springer Verlag</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AEUYN</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>BKSAR</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>PCBAR</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>20201001</creationdate><title>First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW</title><author>Bhandari, Uttam ; Zhang, Congyan ; Guo, Shengmin ; Yang, Shizhong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c422t-e8e236613a18ca68927fdff5a23405302eeaaff2a2b186cf0b8965ba577961c33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Alloys</topic><topic>Approximation</topic><topic>Ceramics</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry and Materials Science</topic><topic>Composites</topic><topic>Corrosion and Coatings</topic><topic>Density functional theory</topic><topic>Ductility</topic><topic>Entropy</topic><topic>First principles</topic><topic>Glass</topic><topic>High entropy alloys</topic><topic>High temperature</topic><topic>high-entropy alloy</topic><topic>Low temperature</topic><topic>MATERIALS SCIENCE</topic><topic>Mathematical analysis</topic><topic>Mechanical properties</topic><topic>Metallic Materials</topic><topic>Modulus of elasticity</topic><topic>MoNbTaTiW</topic><topic>Natural Materials</topic><topic>Phase diagrams</topic><topic>Physical properties</topic><topic>Poisson's ratio</topic><topic>Shear modulus</topic><topic>Software</topic><topic>Strain hardening</topic><topic>Surfaces and Interfaces</topic><topic>Thermal expansion</topic><topic>Thermal properties</topic><topic>Thermodynamic properties</topic><topic>Thin Films</topic><topic>Tribology</topic><topic>Unit cell</topic><topic>Yield stress</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bhandari, Uttam</creatorcontrib><creatorcontrib>Zhang, Congyan</creatorcontrib><creatorcontrib>Guo, Shengmin</creatorcontrib><creatorcontrib>Yang, Shizhong</creatorcontrib><creatorcontrib>Southern Univ. and A&M College, Baton Rouge, LA (United States)</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest One Sustainability</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>Earth, Atmospheric & Aquatic Science 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 Science Database</collection><collection>Earth, Atmospheric & Aquatic Science Database</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>International journal of minerals, metallurgy and materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bhandari, Uttam</au><au>Zhang, Congyan</au><au>Guo, Shengmin</au><au>Yang, Shizhong</au><aucorp>Southern Univ. and A&M College, Baton Rouge, LA (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW</atitle><jtitle>International journal of minerals, metallurgy and materials</jtitle><stitle>Int J Miner Metall Mater</stitle><date>2020-10-01</date><risdate>2020</risdate><volume>27</volume><issue>10</issue><spage>1398</spage><epage>1404</epage><pages>1398-1404</pages><issn>1674-4799</issn><eissn>1869-103X</eissn><abstract>Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K. In this study, the mechanical properties of MoNbTaTiW REDEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a large unit cell with 100 randomized atoms. The phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low temperature. The predicted phase, shear modulus, Young’s modulus, Poisson’s ratio, and hardness values are consistent with available experimental results. The linear thermal expansion coefficient, vibrational entropy, and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye-Grüneisen theory. These results may provide a basis for future research related to the application of RHEAs.</abstract><cop>Beijing</cop><pub>University of Science and Technology Beijing</pub><doi>10.1007/s12613-020-2077-1</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Alloys Approximation Ceramics Characterization and Evaluation of Materials Chemistry and Materials Science Composites Corrosion and Coatings Density functional theory Ductility Entropy First principles Glass High entropy alloys High temperature high-entropy alloy Low temperature MATERIALS SCIENCE Mathematical analysis Mechanical properties Metallic Materials Modulus of elasticity MoNbTaTiW Natural Materials Phase diagrams Physical properties Poisson's ratio Shear modulus Software Strain hardening Surfaces and Interfaces Thermal expansion Thermal properties Thermodynamic properties Thin Films Tribology Unit cell Yield stress |
| title | First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW |
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