Rhenium carbides phase diagram under pressure and explaining why WC-type ReC does not exist
The stability of W–C compounds (WC)-type ReC has been controversial for many years. Here, based on ab initio algorithm, we systematically searched for stable structures in the rhenium–carbon (Re–C) system at 0–300 gigapascal (GPa) pressure and analyzed the phase diagram within the pressure range. On...
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| Veröffentlicht in: | Journal of applied physics 2022-04, Vol.131 (16) |
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| creator | Hu, Peiju Xie, Xing Bai, Lingling Zhang, Runqing Zhang, Xunjiang Sun, Jiaying Dong, Huafeng Wen, Minru Wu, Fugen |
| description | The stability of W–C compounds (WC)-type ReC has been controversial for many years. Here, based on ab initio algorithm, we systematically searched for stable structures in the rhenium–carbon (Re–C) system at 0–300 gigapascal (GPa) pressure and analyzed the phase diagram within the pressure range. Only P63/mmc-Re2C, C2/m-Re3C, P21/m-Re4C, and C2/m-Re5C2 phases are found to be stable under 0–300 GPa, while WC-type ReC has high enthalpy and does not appear in the phase diagram. We also discussed the stability of WC-type ReC. Among these structures, C2/m-Re3C, P21/m-Re4C, and C2/m-Re5C2 are hitherto unknown structures, which could maintain dynamic and mechanical stability under ambient pressure. In addition, through the analysis of the structural and mechanical properties, P63/mmc-Re2C is the hardest metal among them with 31.5 GPa Vickers hardness at 0 GPa, and the metastable
P
6
¯
m
2-Re5C3 has the second-highest hardness (29.3 GPa), both of which exceed the hardness of TiN (18.7 GPa), the commercial material used for cutting tools. The study of Re–C compounds with high hardness provides theoretical guidance for further experimental research. |
| doi_str_mv | 10.1063/5.0087688 |
| format | Article |
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P
6
¯
m
2-Re5C3 has the second-highest hardness (29.3 GPa), both of which exceed the hardness of TiN (18.7 GPa), the commercial material used for cutting tools. The study of Re–C compounds with high hardness provides theoretical guidance for further experimental research.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/5.0087688</identifier><identifier>CODEN: JAPIAU</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Algorithms ; Applied physics ; Diamond pyramid hardness ; Dynamic stability ; Enthalpy ; Mechanical properties ; Phase diagrams ; Pressure ; Rhenium ; Stability analysis ; Tungsten carbide</subject><ispartof>Journal of applied physics, 2022-04, Vol.131 (16)</ispartof><rights>Author(s)</rights><rights>2022 Author(s). Published under an exclusive license by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c287t-90de246ead04d3cf92e1ceb99fa93f284509865f1583df8479309767435349423</cites><orcidid>0000-0002-4694-8783 ; 0000-0001-6949-3104 ; 0000-0003-1014-414X ; 0000-0002-4714-9289</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jap/article-lookup/doi/10.1063/5.0087688$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,776,780,790,4498,27901,27902,76127</link.rule.ids></links><search><creatorcontrib>Hu, Peiju</creatorcontrib><creatorcontrib>Xie, Xing</creatorcontrib><creatorcontrib>Bai, Lingling</creatorcontrib><creatorcontrib>Zhang, Runqing</creatorcontrib><creatorcontrib>Zhang, Xunjiang</creatorcontrib><creatorcontrib>Sun, Jiaying</creatorcontrib><creatorcontrib>Dong, Huafeng</creatorcontrib><creatorcontrib>Wen, Minru</creatorcontrib><creatorcontrib>Wu, Fugen</creatorcontrib><title>Rhenium carbides phase diagram under pressure and explaining why WC-type ReC does not exist</title><title>Journal of applied physics</title><description>The stability of W–C compounds (WC)-type ReC has been controversial for many years. Here, based on ab initio algorithm, we systematically searched for stable structures in the rhenium–carbon (Re–C) system at 0–300 gigapascal (GPa) pressure and analyzed the phase diagram within the pressure range. Only P63/mmc-Re2C, C2/m-Re3C, P21/m-Re4C, and C2/m-Re5C2 phases are found to be stable under 0–300 GPa, while WC-type ReC has high enthalpy and does not appear in the phase diagram. We also discussed the stability of WC-type ReC. Among these structures, C2/m-Re3C, P21/m-Re4C, and C2/m-Re5C2 are hitherto unknown structures, which could maintain dynamic and mechanical stability under ambient pressure. In addition, through the analysis of the structural and mechanical properties, P63/mmc-Re2C is the hardest metal among them with 31.5 GPa Vickers hardness at 0 GPa, and the metastable
P
6
¯
m
2-Re5C3 has the second-highest hardness (29.3 GPa), both of which exceed the hardness of TiN (18.7 GPa), the commercial material used for cutting tools. The study of Re–C compounds with high hardness provides theoretical guidance for further experimental research.</description><subject>Algorithms</subject><subject>Applied physics</subject><subject>Diamond pyramid hardness</subject><subject>Dynamic stability</subject><subject>Enthalpy</subject><subject>Mechanical properties</subject><subject>Phase diagrams</subject><subject>Pressure</subject><subject>Rhenium</subject><subject>Stability analysis</subject><subject>Tungsten carbide</subject><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp90E9LwzAYx_EgCs7pwXcQ8KTQmTRNmxyl-A8GwlA8eAhZ82TL2NKapOrevZWJHgRPz-XD94EfQqeUTCgp2SWfECKqUog9NKJEyKzinOyjESE5zYSs5CE6inFFCKWCyRF6mS3Bu36DGx3mzkDE3VJHwMbpRdAb3HsDAXcBYuwDYO0Nho9urZ13foHfl1v8XGdp2wGeQY1NOwR8mwbjYjpGB1avI5x83zF6url-rO-y6cPtfX01zZpcVCmTxEBelKANKQxrrMyBNjCX0mrJbC4KTqQouaVcMGNFUUlGZFVWBeOskEXOxuhs1-1C-9pDTGrV9sEPL1VecsaEYJwO6nynmtDGGMCqLriNDltFifraTnH1vd1gL3Y2Ni7p5Fr_g9_a8AtVZ-x_-G_5E-N7e-M</recordid><startdate>20220428</startdate><enddate>20220428</enddate><creator>Hu, Peiju</creator><creator>Xie, Xing</creator><creator>Bai, Lingling</creator><creator>Zhang, Runqing</creator><creator>Zhang, Xunjiang</creator><creator>Sun, Jiaying</creator><creator>Dong, Huafeng</creator><creator>Wen, Minru</creator><creator>Wu, Fugen</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-4694-8783</orcidid><orcidid>https://orcid.org/0000-0001-6949-3104</orcidid><orcidid>https://orcid.org/0000-0003-1014-414X</orcidid><orcidid>https://orcid.org/0000-0002-4714-9289</orcidid></search><sort><creationdate>20220428</creationdate><title>Rhenium carbides phase diagram under pressure and explaining why WC-type ReC does not exist</title><author>Hu, Peiju ; Xie, Xing ; Bai, Lingling ; Zhang, Runqing ; Zhang, Xunjiang ; Sun, Jiaying ; Dong, Huafeng ; Wen, Minru ; Wu, Fugen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c287t-90de246ead04d3cf92e1ceb99fa93f284509865f1583df8479309767435349423</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Algorithms</topic><topic>Applied physics</topic><topic>Diamond pyramid hardness</topic><topic>Dynamic stability</topic><topic>Enthalpy</topic><topic>Mechanical properties</topic><topic>Phase diagrams</topic><topic>Pressure</topic><topic>Rhenium</topic><topic>Stability analysis</topic><topic>Tungsten carbide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hu, Peiju</creatorcontrib><creatorcontrib>Xie, Xing</creatorcontrib><creatorcontrib>Bai, Lingling</creatorcontrib><creatorcontrib>Zhang, Runqing</creatorcontrib><creatorcontrib>Zhang, Xunjiang</creatorcontrib><creatorcontrib>Sun, Jiaying</creatorcontrib><creatorcontrib>Dong, Huafeng</creatorcontrib><creatorcontrib>Wen, Minru</creatorcontrib><creatorcontrib>Wu, Fugen</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hu, Peiju</au><au>Xie, Xing</au><au>Bai, Lingling</au><au>Zhang, Runqing</au><au>Zhang, Xunjiang</au><au>Sun, Jiaying</au><au>Dong, Huafeng</au><au>Wen, Minru</au><au>Wu, Fugen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Rhenium carbides phase diagram under pressure and explaining why WC-type ReC does not exist</atitle><jtitle>Journal of applied physics</jtitle><date>2022-04-28</date><risdate>2022</risdate><volume>131</volume><issue>16</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><coden>JAPIAU</coden><abstract>The stability of W–C compounds (WC)-type ReC has been controversial for many years. Here, based on ab initio algorithm, we systematically searched for stable structures in the rhenium–carbon (Re–C) system at 0–300 gigapascal (GPa) pressure and analyzed the phase diagram within the pressure range. Only P63/mmc-Re2C, C2/m-Re3C, P21/m-Re4C, and C2/m-Re5C2 phases are found to be stable under 0–300 GPa, while WC-type ReC has high enthalpy and does not appear in the phase diagram. We also discussed the stability of WC-type ReC. Among these structures, C2/m-Re3C, P21/m-Re4C, and C2/m-Re5C2 are hitherto unknown structures, which could maintain dynamic and mechanical stability under ambient pressure. In addition, through the analysis of the structural and mechanical properties, P63/mmc-Re2C is the hardest metal among them with 31.5 GPa Vickers hardness at 0 GPa, and the metastable
P
6
¯
m
2-Re5C3 has the second-highest hardness (29.3 GPa), both of which exceed the hardness of TiN (18.7 GPa), the commercial material used for cutting tools. The study of Re–C compounds with high hardness provides theoretical guidance for further experimental research.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0087688</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-4694-8783</orcidid><orcidid>https://orcid.org/0000-0001-6949-3104</orcidid><orcidid>https://orcid.org/0000-0003-1014-414X</orcidid><orcidid>https://orcid.org/0000-0002-4714-9289</orcidid></addata></record> |
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| subjects | Algorithms Applied physics Diamond pyramid hardness Dynamic stability Enthalpy Mechanical properties Phase diagrams Pressure Rhenium Stability analysis Tungsten carbide |
| title | Rhenium carbides phase diagram under pressure and explaining why WC-type ReC does not exist |
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