Theoretical Investigation the Structure Stability, Elastic Properties, and Debye Temperature of DySe2 under Pressure: Ab Initio Calculation
The physical properties of tetragonal DySe 2 have been systematically reported by using the first-principles method. We systemically studied the mechanical properties of tetragonal DySe 2 under pressure including elastic constants, bulk modulus, shear modulus, Young’s modulus. These results show tha...
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| Veröffentlicht in: | Russian Journal of Physical Chemistry A 2023-08, Vol.97 (8), p.1633-1639 |
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| container_title | Russian Journal of Physical Chemistry A |
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| creator | Xiong, Qiangqiang |
| description | The physical properties of tetragonal DySe
2
have been systematically reported by using the first-principles method. We systemically studied the mechanical properties of tetragonal DySe
2
under pressure including elastic constants, bulk modulus, shear modulus, Young’s modulus. These results show that tetragonal DySe
2
intermetallic compound is satisfy mechanical stability within the scope of 0 to 10 GPa. Meanwhile, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and Debye temperature as well as
B
/
G
values under high pressure are further investigated. The ductility, hardness, and Debye temperatures increase with pressure. And the tetragonal DySe
2
behaves as a brittle material at ambient pressure and has more ductile under pressure. |
| doi_str_mv | 10.1134/S0036024423080204 |
| format | Article |
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2
have been systematically reported by using the first-principles method. We systemically studied the mechanical properties of tetragonal DySe
2
under pressure including elastic constants, bulk modulus, shear modulus, Young’s modulus. These results show that tetragonal DySe
2
intermetallic compound is satisfy mechanical stability within the scope of 0 to 10 GPa. Meanwhile, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and Debye temperature as well as
B
/
G
values under high pressure are further investigated. The ductility, hardness, and Debye temperatures increase with pressure. And the tetragonal DySe
2
behaves as a brittle material at ambient pressure and has more ductile under pressure.</description><identifier>ISSN: 0036-0244</identifier><identifier>EISSN: 1531-863X</identifier><identifier>DOI: 10.1134/S0036024423080204</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Brittle materials ; Bulk modulus ; Chemical Thermodynamics and Thermochemistry ; Chemistry ; Chemistry and Materials Science ; Debye temperature ; Diamond pyramid hardness ; Ductile-brittle transition ; Elastic properties ; First principles ; Intermetallic compounds ; Mechanical properties ; Modulus of elasticity ; Physical Chemistry ; Physical properties ; Pressure ; Shear modulus</subject><ispartof>Russian Journal of Physical Chemistry A, 2023-08, Vol.97 (8), p.1633-1639</ispartof><rights>Pleiades Publishing, Ltd. 2023. ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2023, Vol. 97, No. 8, pp. 1633–1639. © Pleiades Publishing, Ltd., 2023.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-d1153d6a92e56c44e119d04e0486e8c0d1af21baad4ed21aaa8c9493a2b359ad3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0036024423080204$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0036024423080204$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Xiong, Qiangqiang</creatorcontrib><title>Theoretical Investigation the Structure Stability, Elastic Properties, and Debye Temperature of DySe2 under Pressure: Ab Initio Calculation</title><title>Russian Journal of Physical Chemistry A</title><addtitle>Russ. J. Phys. Chem</addtitle><description>The physical properties of tetragonal DySe
2
have been systematically reported by using the first-principles method. We systemically studied the mechanical properties of tetragonal DySe
2
under pressure including elastic constants, bulk modulus, shear modulus, Young’s modulus. These results show that tetragonal DySe
2
intermetallic compound is satisfy mechanical stability within the scope of 0 to 10 GPa. Meanwhile, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and Debye temperature as well as
B
/
G
values under high pressure are further investigated. The ductility, hardness, and Debye temperatures increase with pressure. And the tetragonal DySe
2
behaves as a brittle material at ambient pressure and has more ductile under pressure.</description><subject>Brittle materials</subject><subject>Bulk modulus</subject><subject>Chemical Thermodynamics and Thermochemistry</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Debye temperature</subject><subject>Diamond pyramid hardness</subject><subject>Ductile-brittle transition</subject><subject>Elastic properties</subject><subject>First principles</subject><subject>Intermetallic compounds</subject><subject>Mechanical properties</subject><subject>Modulus of elasticity</subject><subject>Physical Chemistry</subject><subject>Physical properties</subject><subject>Pressure</subject><subject>Shear modulus</subject><issn>0036-0244</issn><issn>1531-863X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp1kM9Kw0AQxhdRsFYfwNuC10b3X0LirbRVC4JCK3gLk91pm5ImdXcj5Bl8aTet4EE8zTDf95uPGUKuObvlXKq7BWMyYUIpIVnKBFMnZMBjyaM0ke-nZNDLUa-fkwvntowppbgakK_lBhuLvtRQ0Xn9ic6Xa_BlU1O_QbrwttW-tX0HRVmVvhvRWQXBpemrbfZofYluRKE2dIpFh3SJuzCFA9Ss6LRboKBtbdAGAJ0L83s6LkJYGWLoBCrdVofES3K2gsrh1U8dkreH2XLyFD2_PM4n4-dIiyT1keHhMJNAJjBOtFLIeWaYQqbSBFPNDIeV4AWAUWgEB4BUZyqTIAoZZ2DkkNwc9-5t89GGi_Nt09o6ROYiVXGiGEtlcPGjS9vGOYurfG_LHdgu5yzvf57_-XlgxJFxwVuv0f5u_h_6BgNxhNo</recordid><startdate>20230801</startdate><enddate>20230801</enddate><creator>Xiong, Qiangqiang</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20230801</creationdate><title>Theoretical Investigation the Structure Stability, Elastic Properties, and Debye Temperature of DySe2 under Pressure: Ab Initio Calculation</title><author>Xiong, Qiangqiang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-d1153d6a92e56c44e119d04e0486e8c0d1af21baad4ed21aaa8c9493a2b359ad3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Brittle materials</topic><topic>Bulk modulus</topic><topic>Chemical Thermodynamics and Thermochemistry</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Debye temperature</topic><topic>Diamond pyramid hardness</topic><topic>Ductile-brittle transition</topic><topic>Elastic properties</topic><topic>First principles</topic><topic>Intermetallic compounds</topic><topic>Mechanical properties</topic><topic>Modulus of elasticity</topic><topic>Physical Chemistry</topic><topic>Physical properties</topic><topic>Pressure</topic><topic>Shear modulus</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Xiong, Qiangqiang</creatorcontrib><collection>CrossRef</collection><jtitle>Russian Journal of Physical Chemistry A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Xiong, Qiangqiang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical Investigation the Structure Stability, Elastic Properties, and Debye Temperature of DySe2 under Pressure: Ab Initio Calculation</atitle><jtitle>Russian Journal of Physical Chemistry A</jtitle><stitle>Russ. J. Phys. Chem</stitle><date>2023-08-01</date><risdate>2023</risdate><volume>97</volume><issue>8</issue><spage>1633</spage><epage>1639</epage><pages>1633-1639</pages><issn>0036-0244</issn><eissn>1531-863X</eissn><abstract>The physical properties of tetragonal DySe
2
have been systematically reported by using the first-principles method. We systemically studied the mechanical properties of tetragonal DySe
2
under pressure including elastic constants, bulk modulus, shear modulus, Young’s modulus. These results show that tetragonal DySe
2
intermetallic compound is satisfy mechanical stability within the scope of 0 to 10 GPa. Meanwhile, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, and Debye temperature as well as
B
/
G
values under high pressure are further investigated. The ductility, hardness, and Debye temperatures increase with pressure. And the tetragonal DySe
2
behaves as a brittle material at ambient pressure and has more ductile under pressure.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0036024423080204</doi><tpages>7</tpages></addata></record> |
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| ispartof | Russian Journal of Physical Chemistry A, 2023-08, Vol.97 (8), p.1633-1639 |
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| language | eng |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Brittle materials Bulk modulus Chemical Thermodynamics and Thermochemistry Chemistry Chemistry and Materials Science Debye temperature Diamond pyramid hardness Ductile-brittle transition Elastic properties First principles Intermetallic compounds Mechanical properties Modulus of elasticity Physical Chemistry Physical properties Pressure Shear modulus |
| title | Theoretical Investigation the Structure Stability, Elastic Properties, and Debye Temperature of DySe2 under Pressure: Ab Initio Calculation |
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