Calculation of surface stress for fcc transition metals
ABSTRACT: Using the density functional theory, formulated within the framework of the exact muffin-tin orbitals method, we have calculated the surface stress for the (111) free surfaces of the fcc 4d and 5d transition metals. Good agreement is obtained with the available ab initio data for Pd, Ir, a...
- Autores:
-
Osorio Guillén, Jorge Mario
Vitos, Levente
Kollár, János
Ahuja, Rajeev
- Tipo de recurso:
- Article of investigation
- Fecha de publicación:
- 2003
- Institución:
- Universidad de Antioquia
- Repositorio:
- Repositorio UdeA
- Idioma:
- eng
- OAI Identifier:
- oai:bibliotecadigital.udea.edu.co:10495/8636
- Acceso en línea:
- http://hdl.handle.net/10495/8636
- Palabra clave:
- Cálculo
Metales
Transiciones
Transición metal
- Rights
- openAccess
- License
- Atribución-NoComercial-SinDerivadas 2.5 Colombia
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Calculation of surface stress for fcc transition metals |
| title |
Calculation of surface stress for fcc transition metals |
| spellingShingle |
Calculation of surface stress for fcc transition metals Cálculo Metales Transiciones Transición metal |
| title_short |
Calculation of surface stress for fcc transition metals |
| title_full |
Calculation of surface stress for fcc transition metals |
| title_fullStr |
Calculation of surface stress for fcc transition metals |
| title_full_unstemmed |
Calculation of surface stress for fcc transition metals |
| title_sort |
Calculation of surface stress for fcc transition metals |
| dc.creator.fl_str_mv |
Osorio Guillén, Jorge Mario Vitos, Levente Kollár, János Ahuja, Rajeev |
| dc.contributor.author.none.fl_str_mv |
Osorio Guillén, Jorge Mario Vitos, Levente Kollár, János Ahuja, Rajeev |
| dc.subject.none.fl_str_mv |
Cálculo Metales Transiciones Transición metal |
| topic |
Cálculo Metales Transiciones Transición metal |
| description |
ABSTRACT: Using the density functional theory, formulated within the framework of the exact muffin-tin orbitals method, we have calculated the surface stress for the (111) free surfaces of the fcc 4d and 5d transition metals. Good agreement is obtained with the available ab initio data for Pd, Ir, and Au, while for Pt we predict a surface stress, which is about 33% lower compared to former theoretical results. The present surface stress values for the 4d and 5d fcc metals show the typical trend characteristic for the cohesive or surface energies of d series. |
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2003 |
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2003 |
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2017-10-24T16:58:34Z |
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2017-10-24T16:58:34Z |
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Kollár, J., Vitos, L., Osorio Guillén, J. M., & Ahuja, R. (2003). Calculation of surface stress for fcc transition metals. Physical Review, B: Condensed Matter. 68(245417), 1-5. DOI:10.1103/PhysRevB.68.245417 |
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0163-1829 |
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http://hdl.handle.net/10495/8636 |
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10.1103/PhysRevB.68.245417 |
| dc.identifier.eissn.none.fl_str_mv |
2469-9969 |
| identifier_str_mv |
Kollár, J., Vitos, L., Osorio Guillén, J. M., & Ahuja, R. (2003). Calculation of surface stress for fcc transition metals. Physical Review, B: Condensed Matter. 68(245417), 1-5. DOI:10.1103/PhysRevB.68.245417 0163-1829 10.1103/PhysRevB.68.245417 2469-9969 |
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http://hdl.handle.net/10495/8636 |
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eng |
| language |
eng |
| dc.relation.ispartofjournalabbrev.spa.fl_str_mv |
Phys Rev B |
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Atribución-NoComercial-SinDerivadas 2.5 Colombia |
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application/pdf |
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The American Physical Society |
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Ciencia de los Materiales |
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Estados Unidos |
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Universidad de Antioquia |
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Osorio Guillén, Jorge MarioVitos, LeventeKollár, JánosAhuja, Rajeev2017-10-24T16:58:34Z2017-10-24T16:58:34Z2003Kollár, J., Vitos, L., Osorio Guillén, J. M., & Ahuja, R. (2003). Calculation of surface stress for fcc transition metals. Physical Review, B: Condensed Matter. 68(245417), 1-5. DOI:10.1103/PhysRevB.68.2454170163-1829http://hdl.handle.net/10495/863610.1103/PhysRevB.68.2454172469-9969ABSTRACT: Using the density functional theory, formulated within the framework of the exact muffin-tin orbitals method, we have calculated the surface stress for the (111) free surfaces of the fcc 4d and 5d transition metals. Good agreement is obtained with the available ab initio data for Pd, Ir, and Au, while for Pt we predict a surface stress, which is about 33% lower compared to former theoretical results. The present surface stress values for the 4d and 5d fcc metals show the typical trend characteristic for the cohesive or surface energies of d series.application/pdfengThe American Physical SocietyCiencia de los MaterialesEstados Unidosinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARTArtículo de investigaciónhttp://purl.org/coar/version/c_970fb48d4fbd8a85Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/co/http://purl.org/coar/access_right/c_abf2https://creativecommons.org/licenses/by-nc-nd/4.0/CálculoMetalesTransicionesTransición metalCalculation of surface stress for fcc transition metalsPhys Rev BPhysical Review B: Condensed Matter1568245417ORIGINALOsorioJorge_2003_CalculationSurfaceStress.pdfOsorioJorge_2003_CalculationSurfaceStress.pdfArtículo de investigaciónapplication/pdf57124http://bibliotecadigital.udea.edu.co/bitstream/10495/8636/1/OsorioJorge_2003_CalculationSurfaceStress.pdf71f959f74fc75f774916234ca3fb489bMD51CC-LICENSElicense_urllicense_urltext/plain; charset=utf-849http://bibliotecadigital.udea.edu.co/bitstream/10495/8636/2/license_url4afdbb8c545fd630ea7db775da747b2fMD52license_textlicense_texttext/html; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/8636/3/license_textd41d8cd98f00b204e9800998ecf8427eMD53license_rdflicense_rdfapplication/rdf+xml; charset=utf-80http://bibliotecadigital.udea.edu.co/bitstream/10495/8636/4/license_rdfd41d8cd98f00b204e9800998ecf8427eMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://bibliotecadigital.udea.edu.co/bitstream/10495/8636/5/license.txt8a4605be74aa9ea9d79846c1fba20a33MD5510495/8636oai:bibliotecadigital.udea.edu.co:10495/86362021-05-16 11:45:35.954Repositorio Institucional Universidad de Antioquiaandres.perez@udea.edu.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 |