Revisiting the third-order elastic constants of diamond: The higher-order effect
In this letter, we investigated the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order effect on TOECs is not negligible in the shock wave exp...
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| Veröffentlicht in: | Diamond and related materials 2021-08, Vol.117, p.108490, Article 108490 |
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| container_title | Diamond and related materials |
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| creator | Liao, Mingqing Liu, Yong Wang, Yi Zhou, Fei Qu, Nan Han, Tianyi Yang, Danni Lai, Zhonghong Liu, Zi-Kui Zhu, Jingchuan |
| description | In this letter, we investigated the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations, and the errors are about 28% (C111), 43% (C112), 121% (C123), 486% (C144), 56% (C155) and 75% (C456). By taking the higher-order elastic response (up to fifth order) into consideration, the convergence of TOECs against maximum strain gets improved significantly and we resolve the discrepancy of several different theoretical methods and experiments.
[Display omitted]
•The third-order elastic constants (TOECs) of diamond are revised.•Widely ignored higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations.•Convergence of TOECs against maximum stain gets improved significantly. |
| doi_str_mv | 10.1016/j.diamond.2021.108490 |
| format | Article |
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[Display omitted]
•The third-order elastic constants (TOECs) of diamond are revised.•Widely ignored higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations.•Convergence of TOECs against maximum stain gets improved significantly.</description><identifier>ISSN: 0925-9635</identifier><identifier>EISSN: 1879-0062</identifier><identifier>DOI: 10.1016/j.diamond.2021.108490</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Density functional theory ; Diamond ; Diamonds ; Elastic properties ; First principles ; Higher-order effect ; Shock waves ; Strain ; Third-order elastic constants</subject><ispartof>Diamond and related materials, 2021-08, Vol.117, p.108490, Article 108490</ispartof><rights>2021 Elsevier B.V.</rights><rights>Copyright Elsevier BV Aug 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c337t-3576f307e3ea9377830f744474fd6e2e9705239a2f31263e83ad41a207fc46db3</citedby><cites>FETCH-LOGICAL-c337t-3576f307e3ea9377830f744474fd6e2e9705239a2f31263e83ad41a207fc46db3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.diamond.2021.108490$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Liao, Mingqing</creatorcontrib><creatorcontrib>Liu, Yong</creatorcontrib><creatorcontrib>Wang, Yi</creatorcontrib><creatorcontrib>Zhou, Fei</creatorcontrib><creatorcontrib>Qu, Nan</creatorcontrib><creatorcontrib>Han, Tianyi</creatorcontrib><creatorcontrib>Yang, Danni</creatorcontrib><creatorcontrib>Lai, Zhonghong</creatorcontrib><creatorcontrib>Liu, Zi-Kui</creatorcontrib><creatorcontrib>Zhu, Jingchuan</creatorcontrib><title>Revisiting the third-order elastic constants of diamond: The higher-order effect</title><title>Diamond and related materials</title><description>In this letter, we investigated the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations, and the errors are about 28% (C111), 43% (C112), 121% (C123), 486% (C144), 56% (C155) and 75% (C456). By taking the higher-order elastic response (up to fifth order) into consideration, the convergence of TOECs against maximum strain gets improved significantly and we resolve the discrepancy of several different theoretical methods and experiments.
[Display omitted]
•The third-order elastic constants (TOECs) of diamond are revised.•Widely ignored higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations.•Convergence of TOECs against maximum stain gets improved significantly.</description><subject>Density functional theory</subject><subject>Diamond</subject><subject>Diamonds</subject><subject>Elastic properties</subject><subject>First principles</subject><subject>Higher-order effect</subject><subject>Shock waves</subject><subject>Strain</subject><subject>Third-order elastic constants</subject><issn>0925-9635</issn><issn>1879-0062</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFkFtLAzEQhYMoWKs_QVjweWtum2x8ESneoKBIfQ4xmbRZ2t2apAX_vSmtzz4MA8M5Z_gOQtcETwgm4rabuGDWQ-8mFFNSbi1X-ASNSCtVjbGgp2iEFW1qJVhzji5S6jAmVHEyQu8fsAsp5NAvqryEMiG6eogOYgUrk3KwlR36lE2fUzX46vjqrpoX9TIslhD_5N6DzZfozJtVgqvjHqPPp8f59KWevT2_Th9mtWVM5po1UniGJTAwiknZMuwl51xy7wRQUBI3lClDPSNUMGiZcZwYiqW3XLgvNkY3h9xNHL63kLLuhm3sy0tNG1HYCMG8qJqDysYhpQheb2JYm_ijCdb78nSnj0R6X54-lFd89wcfFIRdgKiTDdBbcCEWSO2G8E_CL-YweXs</recordid><startdate>202108</startdate><enddate>202108</enddate><creator>Liao, Mingqing</creator><creator>Liu, Yong</creator><creator>Wang, Yi</creator><creator>Zhou, Fei</creator><creator>Qu, Nan</creator><creator>Han, Tianyi</creator><creator>Yang, Danni</creator><creator>Lai, Zhonghong</creator><creator>Liu, Zi-Kui</creator><creator>Zhu, Jingchuan</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>202108</creationdate><title>Revisiting the third-order elastic constants of diamond: The higher-order effect</title><author>Liao, Mingqing ; Liu, Yong ; Wang, Yi ; Zhou, Fei ; Qu, Nan ; Han, Tianyi ; Yang, Danni ; Lai, Zhonghong ; Liu, Zi-Kui ; Zhu, Jingchuan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-3576f307e3ea9377830f744474fd6e2e9705239a2f31263e83ad41a207fc46db3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Density functional theory</topic><topic>Diamond</topic><topic>Diamonds</topic><topic>Elastic properties</topic><topic>First principles</topic><topic>Higher-order effect</topic><topic>Shock waves</topic><topic>Strain</topic><topic>Third-order elastic constants</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liao, Mingqing</creatorcontrib><creatorcontrib>Liu, Yong</creatorcontrib><creatorcontrib>Wang, Yi</creatorcontrib><creatorcontrib>Zhou, Fei</creatorcontrib><creatorcontrib>Qu, Nan</creatorcontrib><creatorcontrib>Han, Tianyi</creatorcontrib><creatorcontrib>Yang, Danni</creatorcontrib><creatorcontrib>Lai, Zhonghong</creatorcontrib><creatorcontrib>Liu, Zi-Kui</creatorcontrib><creatorcontrib>Zhu, Jingchuan</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Diamond and related materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liao, Mingqing</au><au>Liu, Yong</au><au>Wang, Yi</au><au>Zhou, Fei</au><au>Qu, Nan</au><au>Han, Tianyi</au><au>Yang, Danni</au><au>Lai, Zhonghong</au><au>Liu, Zi-Kui</au><au>Zhu, Jingchuan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Revisiting the third-order elastic constants of diamond: The higher-order effect</atitle><jtitle>Diamond and related materials</jtitle><date>2021-08</date><risdate>2021</risdate><volume>117</volume><spage>108490</spage><pages>108490-</pages><artnum>108490</artnum><issn>0925-9635</issn><eissn>1879-0062</eissn><abstract>In this letter, we investigated the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations, and the errors are about 28% (C111), 43% (C112), 121% (C123), 486% (C144), 56% (C155) and 75% (C456). By taking the higher-order elastic response (up to fifth order) into consideration, the convergence of TOECs against maximum strain gets improved significantly and we resolve the discrepancy of several different theoretical methods and experiments.
[Display omitted]
•The third-order elastic constants (TOECs) of diamond are revised.•Widely ignored higher-order effect on TOECs is not negligible in the shock wave experiments and similar calculations.•Convergence of TOECs against maximum stain gets improved significantly.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.diamond.2021.108490</doi></addata></record> |
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| subjects | Density functional theory Diamond Diamonds Elastic properties First principles Higher-order effect Shock waves Strain Third-order elastic constants |
| title | Revisiting the third-order elastic constants of diamond: The higher-order effect |
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