First-principles determination of equilibrium crystal shapes for metals at [ital T]=0

Journal Article · Mon Aug 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.4859· OSTI ID:6979639

Wei, S; Chou, M Y ^[1]

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1. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430 (United States)

We propose a simple method to evaluate the energies of ideal metal surfaces as a function of orientation based on cluster energy expansion. By symmetry only clusters with even-number corners will be present. It is found that the energy expansion converges rapidly and in most cases can be truncated at the pair interaction level. The parameters can be determined from a limited number of low-index surface energies obtained from first-principles calculations. The equilibrium crystal shape at [ital T]=0 is then predicted and the step energy on major facets is derived for some fcc metals.

• OSTI ID: 6979639
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:7; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
CLUSTER EXPANSION
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
ENERGY
EQUILIBRIUM
FCC LATTICES
FREE ENERGY
METALS
PHYSICAL PROPERTIES
SERIES EXPANSION
SURFACE ENERGY
SURFACE PROPERTIES
TEMPERATURE ZERO K
THERMODYNAMIC PROPERTIES