Published March 1997
| Version v1
Journal article
Phonon dispersion curves for transition metals within the embedded-atom and embedded-defect methods
Creators
- 1. Departamento Materiales, CAC, Comision Nacional de Energia Atomica, Avenue del Libertador 8250, (1429) Buenos Aires (Argentina)
Description
Phonons in bcc Mo, Fe, and Cr have been calculated using embedded-atom-method (EAM)-type and embedded-defect (ED) potentials. The latter is an extension of the EAM that introduces angular interactions through a many-body approach. In contrast with the EAM formalism, the ED calculated elastic constants can be fitted to the experimental values even in those metals with a negative Cauchy pressure. The contributions of the pair and many-body interaction terms to the phonon frequencies are studied. It is found that the EAM and ED interatomic potentials show some limitations to reproduce the experimental dispersion curves for bcc and fcc structures; such limitations are analyzed. copyright 1997 The American Physical Society
Additional details
Publishing Information
- Journal Title
- Physical Review. B, Condensed Matter
- Journal Volume
- 55
- Journal Issue
- 9
- Journal Page Range
- p. 5570-5573.
- ISSN
- 0163-1829
- CODEN
- PRBMDO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 28048592
- Subject category
- S36: MATERIALS SCIENCE; S36: MATERIALS SCIENCE;
- Descriptors DEI
- BCC LATTICES; CHROMIUM; DISPERSION RELATIONS; ELASTICITY; IRON; MANY-BODY PROBLEM; MICROSTRUCTURE; MOLYBDENUM; PHONONS; POTENTIALS
- Descriptors DEC
- CRYSTAL LATTICES; CRYSTAL STRUCTURE; CUBIC LATTICES; ELEMENTS; MECHANICAL PROPERTIES; METALS; QUASI PARTICLES; TRANSITION ELEMENTS