First-principles interatomic potentials for transition metals and their surfaces

Conference · Sun Apr 01 00:00:00 EST 1990

DOI:https://doi.org/10.1557/PROC-193-9· OSTI ID:6865945

Moriarty, J A ^[1]; Phillips, R B ^[2]

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1. Lawrence Livermore National Lab., CA (USA)
2. Sandia National Labs., Livermore, CA (USA)

For bulk transition metals, a first-principles generalized pseudopotential theory (GPT) of interatomic potentials has been developed in which the cohesive-energy functional takes form of a volume term plus sums over widely transferable two-, three-, and four-ion potentials. The GPT has been further extended to surfaces by making an internal transformation of this functional to an embedded-atom-like format in which the embedding function is identified as the bulk volume term and the atomic volume is replaced by an average electron density. Applications of the bulk and surface GPT to the calculation of structural, vacancy-formation, and surface energies in Cu and Mo, and to the investigation of surface relaxation and reconstruction in Mo are discussed. 26 refs., 2 figs., 4 tabs.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: DOE/DP
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6865945
• Report Number(s): UCRL-102333; CONF-900466-39; ON: DE90011233
• Resource Relation: Journal Volume: 193; Conference: Spring meeting of the Materials Research Society, San Francisco, CA (USA), 16-21 Apr 1990
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
INTERATOMIC FORCES
CALCULATION METHODS
TRANSITION ELEMENTS
ELECTRON DENSITY
MOLECULAR STRUCTURE
SERIES EXPANSION
SURFACE ENERGY
SURFACES
ELEMENTS
ENERGY
FREE ENERGY
METALS
PHYSICAL PROPERTIES
SURFACE PROPERTIES
THERMODYNAMIC PROPERTIES
360104* - Metals & Alloys- Physical Properties
656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-)