STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION.
We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). W...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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El Oued University
2012-12-01
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| Series: | Journal of Fundamental and Applied Sciences |
| Subjects: | |
| Online Access: | http://jfas.info/index.php/JFAS/article/view/45/pdf |
| _version_ | 1819078726091014144 |
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| author | A. Sekkal A. Benzair |
| author_facet | A. Sekkal A. Benzair |
| author_sort | A. Sekkal |
| collection | DOAJ |
| description | We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized gradient approximation (GGA) and local density theory (LDA), which is based on exchange correlation energy optimization, are used to determinate the total energies and the electronic band structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B1, B3, and L10structures of this compound. Our results are in good agreement with numerous experimental and theoretical data where available. |
| first_indexed | 2024-12-21T19:17:40Z |
| format | Article |
| id | doaj.art-8dc78f0e655342bab1de78c1717b88e5 |
| institution | Directory Open Access Journal |
| issn | 1112-9867 |
| language | English |
| last_indexed | 2024-12-21T19:17:40Z |
| publishDate | 2012-12-01 |
| publisher | El Oued University |
| record_format | Article |
| series | Journal of Fundamental and Applied Sciences |
| spelling | doaj.art-8dc78f0e655342bab1de78c1717b88e52022-12-21T18:53:01ZengEl Oued UniversityJournal of Fundamental and Applied Sciences1112-98672012-12-014295100STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION.A. SekkalA. BenzairWe investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized gradient approximation (GGA) and local density theory (LDA), which is based on exchange correlation energy optimization, are used to determinate the total energies and the electronic band structures. The latter provide us with the ground states properties such as lattice parameter, bulk modulus and its pressure derivative, elastic constants and the structural phase stability with respect to the B1, B3, and L10structures of this compound. Our results are in good agreement with numerous experimental and theoretical data where available.http://jfas.info/index.php/JFAS/article/view/45/pdfRare-Earth Alloyphase stabilityDensity of stateelastic constantsab initio calculations. |
| spellingShingle | A. Sekkal A. Benzair STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. Journal of Fundamental and Applied Sciences Rare-Earth Alloy phase stability Density of state elastic constants ab initio calculations. |
| title | STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. |
| title_full | STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. |
| title_fullStr | STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. |
| title_full_unstemmed | STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. |
| title_short | STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF YCu DUCTILE INTERMETALLIC COMPOUND BY FIRST-PRINCIPAL CALCULATION. |
| title_sort | structural stability and electronic structure of ycu ductile intermetallic compound by first principal calculation |
| topic | Rare-Earth Alloy phase stability Density of state elastic constants ab initio calculations. |
| url | http://jfas.info/index.php/JFAS/article/view/45/pdf |
| work_keys_str_mv | AT asekkal structuralstabilityandelectronicstructureofycuductileintermetalliccompoundbyfirstprincipalcalculation AT abenzair structuralstabilityandelectronicstructureofycuductileintermetalliccompoundbyfirstprincipalcalculation |