Phonon dispersion curves for transition metals within the embedded-atom and embedded-defect methods

Journal Article · Sat Mar 01 04:00:00 EST 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.55.5570· OSTI ID:467380

Simonelli, G; Pasianot, R; Savino, E J ^[1]

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1. Departamento Materiales, CAC, Comision Nacional de Energia Atomica, Avenue del Libertador 8250, (1429) Buenos Aires (Argentina)

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} {ital 1997} {ital The American Physical Society}

• OSTI ID: 467380
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 9 Vol. 55; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BCC LATTICES
CHROMIUM
DISPERSION RELATIONS
ELASTICITY
IRON
MANY-BODY PROBLEM
MOLYBDENUM
PHONONS
POTENTIALS