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:
- Metales de transición
Transition metals
Cálculo
Calculus
Densidad
Density
Tensión de la superficie
Surface tension
Superficies libres de metales
Energías cohesivas
http://aims.fao.org/aos/agrovoc/c_2186
http://aims.fao.org/aos/agrovoc/c_7531
- Rights
- openAccess
- License
- https://creativecommons.org/licenses/by-nc-nd/4.0/
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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 Metales de transición Transition metals Cálculo Calculus Densidad Density Tensión de la superficie Surface tension Superficies libres de metales Energías cohesivas http://aims.fao.org/aos/agrovoc/c_2186 http://aims.fao.org/aos/agrovoc/c_7531 |
| 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.contributor.researchgroup.spa.fl_str_mv |
Ciencia de los Materiales |
| dc.subject.lemb.none.fl_str_mv |
Metales de transición Transition metals Cálculo Calculus |
| topic |
Metales de transición Transition metals Cálculo Calculus Densidad Density Tensión de la superficie Surface tension Superficies libres de metales Energías cohesivas http://aims.fao.org/aos/agrovoc/c_2186 http://aims.fao.org/aos/agrovoc/c_7531 |
| dc.subject.agrovoc.none.fl_str_mv |
Densidad Density Tensión de la superficie Surface tension |
| dc.subject.proposal.spa.fl_str_mv |
Superficies libres de metales Energías cohesivas |
| dc.subject.agrovocuri.none.fl_str_mv |
http://aims.fao.org/aos/agrovoc/c_2186 http://aims.fao.org/aos/agrovoc/c_7531 |
| 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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Artículo de investigación |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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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 |
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eng |
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Phys Rev B |
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5 |
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245417 |
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1 |
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68 |
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Physical Review B: Condensed Matter |
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Osorio Guillén, Jorge MarioVitos, LeventeKollár, JánosAhuja, RajeevCiencia de los Materiales2017-10-24T16:58:34Z2017-10-24T16:58:34Z2003Kollár, 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.COL0002401application/pdfengThe American Physical SocietyEstados Unidoshttps://creativecommons.org/licenses/by-nc-nd/4.0/http://creativecommons.org/licenses/by-nc-nd/2.5/co/Atribución-NoComercial-SinDerivadas 2.5 Colombiainfo:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Calculation of surface stress for fcc transition metalsArtículo de investigaciónhttp://purl.org/coar/resource_type/c_2df8fbb1https://purl.org/redcol/resource_type/ARThttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionMetales de transiciónTransition metalsCálculoCalculusDensidadDensityTensión de la superficieSurface tensionSuperficies libres de metalesEnergías cohesivashttp://aims.fao.org/aos/agrovoc/c_2186http://aims.fao.org/aos/agrovoc/c_7531Phys Rev B5245417168Physical Review B: Condensed MatterPublicationORIGINALOsorioJorge_2003_CalculationSurfaceStress.pdfOsorioJorge_2003_CalculationSurfaceStress.pdfArtículo de investigaciónapplication/pdf57124https://bibliotecadigital.udea.edu.co/bitstreams/2ac85155-2e0d-4f6d-ad62-6debb751f4a9/download71f959f74fc75f774916234ca3fb489bMD51trueAnonymousREADCC-LICENSElicense_urllicense_urltext/plain; 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