Phonon and elastic properties of AlSc and MgSc from first-principles calculations
First principle calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds like MgSc and AlSc in the B2 (CsCl) structure are presented in this study, using the pseudo-potential plane waves approach based on the density functional theory, within the generali...
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| Veröffentlicht in: | Computational materials science 2010-06, Vol.48 (4), p.866-870 |
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| creator | Ugˇur, Şule Arıkan, Nihat Soyalp, Fethi Ugˇur, Gökay |
| description | First principle calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds like MgSc and AlSc in the B2 (CsCl) structure are presented in this study, using the pseudo-potential plane waves approach based on the density functional theory, within the generalized gradient approximation. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the B2 structure and compared with the earlier experimental and theoretical calculations. The numerical first principles calculation of the elastic constants were used to calculate
C
11,
C
12 and
C
44 for these compounds. The present results concur with the earlier theoretical calculations. Electronic band structures and densities of states have been derived for MgSc and AlSc and subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states. |
| doi_str_mv | 10.1016/j.commatsci.2010.04.009 |
| format | Article |
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C
11,
C
12 and
C
44 for these compounds. The present results concur with the earlier theoretical calculations. Electronic band structures and densities of states have been derived for MgSc and AlSc and subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.</description><identifier>ISSN: 0927-0256</identifier><identifier>EISSN: 1879-0801</identifier><identifier>DOI: 10.1016/j.commatsci.2010.04.009</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Band structure of solids ; Bulk modulus ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Density functional theory ; Density of states ; Derivatives ; Elastic constants ; Elasticity, elastic constants ; Electron density of states and band structure of crystalline solids ; Electron states ; Electronic structure ; Electronics ; Exact sciences and technology ; Gradient and other corrections ; Intermetallic compounds ; Lattice dynamics ; Local density approximation ; Mathematical analysis ; Mechanical and acoustical properties of condensed matter ; Mechanical properties of solids ; Normal modes ; Phonon dispersion ; Phonon states and bands ; Phonon states and bands, normal modes, and phonon dispersion ; Phonons ; Phonons and vibrations in crystal lattices ; Physics</subject><ispartof>Computational materials science, 2010-06, Vol.48 (4), p.866-870</ispartof><rights>2010 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c378t-b139cf952ec8b6d29c4aa64ff359d3e3729203aea514efb4977710bb172d021b3</citedby><cites>FETCH-LOGICAL-c378t-b139cf952ec8b6d29c4aa64ff359d3e3729203aea514efb4977710bb172d021b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.commatsci.2010.04.009$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=22865300$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Ugˇur, Şule</creatorcontrib><creatorcontrib>Arıkan, Nihat</creatorcontrib><creatorcontrib>Soyalp, Fethi</creatorcontrib><creatorcontrib>Ugˇur, Gökay</creatorcontrib><title>Phonon and elastic properties of AlSc and MgSc from first-principles calculations</title><title>Computational materials science</title><description>First principle calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds like MgSc and AlSc in the B2 (CsCl) structure are presented in this study, using the pseudo-potential plane waves approach based on the density functional theory, within the generalized gradient approximation. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the B2 structure and compared with the earlier experimental and theoretical calculations. The numerical first principles calculation of the elastic constants were used to calculate
C
11,
C
12 and
C
44 for these compounds. The present results concur with the earlier theoretical calculations. Electronic band structures and densities of states have been derived for MgSc and AlSc and subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.</description><subject>Band structure of solids</subject><subject>Bulk modulus</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Derivatives</subject><subject>Elastic constants</subject><subject>Elasticity, elastic constants</subject><subject>Electron density of states and band structure of crystalline solids</subject><subject>Electron states</subject><subject>Electronic structure</subject><subject>Electronics</subject><subject>Exact sciences and technology</subject><subject>Gradient and other corrections</subject><subject>Intermetallic compounds</subject><subject>Lattice dynamics</subject><subject>Local density approximation</subject><subject>Mathematical analysis</subject><subject>Mechanical and acoustical properties of condensed matter</subject><subject>Mechanical properties of solids</subject><subject>Normal modes</subject><subject>Phonon dispersion</subject><subject>Phonon states and bands</subject><subject>Phonon states and bands, normal modes, and phonon dispersion</subject><subject>Phonons</subject><subject>Phonons and vibrations in crystal lattices</subject><subject>Physics</subject><issn>0927-0256</issn><issn>1879-0801</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqFkEtPwzAQhC0EEuXxG8gFiUvC2nk4PlYVL6kIEHC2HGcNrpI42CkS_x6XVr1ysmV_s7MzhFxQyCjQ6nqVadf3agraZgziKxQZgDggM1pzkUIN9JDMQDCeAiurY3ISwgqiUtRsRl6eP93ghkQNbYKdCpPVyejdiH6yGBJnknn3qv--Hz_ixXjXJ8b6MKWjt4O2YxcxrTq97tRk3RDOyJFRXcDz3XlK3m9v3hb36fLp7mExX6Y65_WUNjQX2oiSoa6bqmVCF0pVhTF5Kdocc84Eg1yhKmmBpikE55xC01DOWmC0yU_J1XZuXPdrjWGSvQ0au04N6NZB0opHC8agjCjfotq7EDwaGXfvlf-RFOSmRLmS-xLlpkQJhYwlRuXlzkSFGNJ4FSOHvZyxuipzgMjNtxzGxN8WvYyTcNDYWo96kq2z_3r9Ag45jFc</recordid><startdate>20100601</startdate><enddate>20100601</enddate><creator>Ugˇur, Şule</creator><creator>Arıkan, Nihat</creator><creator>Soyalp, Fethi</creator><creator>Ugˇur, Gökay</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>20100601</creationdate><title>Phonon and elastic properties of AlSc and MgSc from first-principles calculations</title><author>Ugˇur, Şule ; Arıkan, Nihat ; Soyalp, Fethi ; Ugˇur, Gökay</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c378t-b139cf952ec8b6d29c4aa64ff359d3e3729203aea514efb4977710bb172d021b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Band structure of solids</topic><topic>Bulk modulus</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Derivatives</topic><topic>Elastic constants</topic><topic>Elasticity, elastic constants</topic><topic>Electron density of states and band structure of crystalline solids</topic><topic>Electron states</topic><topic>Electronic structure</topic><topic>Electronics</topic><topic>Exact sciences and technology</topic><topic>Gradient and other corrections</topic><topic>Intermetallic compounds</topic><topic>Lattice dynamics</topic><topic>Local density approximation</topic><topic>Mathematical analysis</topic><topic>Mechanical and acoustical properties of condensed matter</topic><topic>Mechanical properties of solids</topic><topic>Normal modes</topic><topic>Phonon dispersion</topic><topic>Phonon states and bands</topic><topic>Phonon states and bands, normal modes, and phonon dispersion</topic><topic>Phonons</topic><topic>Phonons and vibrations in crystal lattices</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ugˇur, Şule</creatorcontrib><creatorcontrib>Arıkan, Nihat</creatorcontrib><creatorcontrib>Soyalp, Fethi</creatorcontrib><creatorcontrib>Ugˇur, Gökay</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computational materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ugˇur, Şule</au><au>Arıkan, Nihat</au><au>Soyalp, Fethi</au><au>Ugˇur, Gökay</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Phonon and elastic properties of AlSc and MgSc from first-principles calculations</atitle><jtitle>Computational materials science</jtitle><date>2010-06-01</date><risdate>2010</risdate><volume>48</volume><issue>4</issue><spage>866</spage><epage>870</epage><pages>866-870</pages><issn>0927-0256</issn><eissn>1879-0801</eissn><abstract>First principle calculations of structural, electronic, elastic, and phonon properties of the intermetallic compounds like MgSc and AlSc in the B2 (CsCl) structure are presented in this study, using the pseudo-potential plane waves approach based on the density functional theory, within the generalized gradient approximation. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the B2 structure and compared with the earlier experimental and theoretical calculations. The numerical first principles calculation of the elastic constants were used to calculate
C
11,
C
12 and
C
44 for these compounds. The present results concur with the earlier theoretical calculations. Electronic band structures and densities of states have been derived for MgSc and AlSc and subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.commatsci.2010.04.009</doi><tpages>5</tpages></addata></record> |
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| ispartof | Computational materials science, 2010-06, Vol.48 (4), p.866-870 |
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| language | eng |
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| subjects | Band structure of solids Bulk modulus Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Density functional theory Density of states Derivatives Elastic constants Elasticity, elastic constants Electron density of states and band structure of crystalline solids Electron states Electronic structure Electronics Exact sciences and technology Gradient and other corrections Intermetallic compounds Lattice dynamics Local density approximation Mathematical analysis Mechanical and acoustical properties of condensed matter Mechanical properties of solids Normal modes Phonon dispersion Phonon states and bands Phonon states and bands, normal modes, and phonon dispersion Phonons Phonons and vibrations in crystal lattices Physics |
| title | Phonon and elastic properties of AlSc and MgSc from first-principles calculations |
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