Contributions of vibrational dynamics to the local and excess thermodynamic properties of Cu{sub 3}Au surfaces

Journal Article · Thu Jun 15 00:00:00 EDT 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.61.16105· OSTI ID:20216789

Fei, Weibin ^[1]; Kara, Abdelkader ^[1]; Rahman, Talat S ^[1]

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1. Cardwell Hall, Department of Physics, Kansas State University, Manhattan, Kansas 66502 (United States)

In a comparative study of the local and excess thermodynamic properties of ordered (100), (110), and (111) surfaces of Cu{sub 3}Au using interaction potentials from the embedded atom method, and a real space Green's function method for the calculation of the local vibrational density of states, we find surface effects to be most pronounced on (110). The enhancement of the low frequency modes resulting from the softening of intralayer force constants causes a remarkable lowering of the vibrational free energy on (110). On Cu{sub 3}Au(100) the stiffening of interlayer force constants leads to the appearance of modes above the bulk band that reduce the effect of the enhancement of low frequency modes. Atoms on all three surfaces display characteristics that are distinct from those in the bulk. (c) 2000 The American Physical Society.

• OSTI ID: 20216789
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 61, Issue 23; Other Information: PBD: 15 Jun 2000; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
INTERMETALLIC COMPOUNDS
COPPER ALLOYS
GOLD ALLOYS
GREEN FUNCTION
LATTICE VIBRATIONS
SURFACE PROPERTIES
ORDER-DISORDER TRANSFORMATIONS
THERMODYNAMIC PROPERTIES
THEORETICAL DATA