An embedded-atom-method model for alkali-metal vibrations

• Published in: Journal of physics. Condensed matter Vol. 24; no. 33; p. 335401
• Main Authors: Wilson, R B, Riffe, D M
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 22.08.2012; Institute of Physics
• Subjects: Condensed matter; Condensed matter: structure, mechanical and thermal properties; Debye temperature; Dispersions; Dynamic tests; Dynamics; Entropy; Exact sciences and technology; Lattice dynamics; Mathematical models; Phonon states and bands, normal modes, and phonon dispersion; Phonons and vibrations in crystal lattices; Physics; Solid surfaces and solid-solid interfaces; Surface and interface dynamics and vibrations; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Vibration; Debye temperature; Phonon dispersion; Temperature effects; Alkali metals; Vibrational modes; Embedded atom method; Entropy; Surface phonons
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/24/33/335401

We present an embedded-atom-method (EAM) model that accurately describes the vibrational dynamics in the alkali metals Li, Na, K, Rb and Cs. The bulk dispersion curves, frequency-moment Debye temperatures and temperature-dependent entropy Debye temperatures are all in excellent agreement with experimental results. The model is also well suited for studying surface vibrational dynamics in these materials, as illustrated by calculations for the Na(110) surface.