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
| Summary: | 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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