Cohesion in aluminum systems: A first-principles assessment of ‘‘glue’’ schemes

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Abstract
We have constructed a large database of 171 first-principles total energy calculations of aluminum structures with coordination number ranging from 0 to 12 and nearest neighbor distance from 2.0 to 5.7 Å. These calculations throw quantitative light on the nature of metallic bonding. We have tested a large range of ‘‘glue’’ models with this database: none gives a rms error less than 0.10 eV per atom. We attribute this minimum error to bonding effects beyond the glue formalism, and as such it sets the ultimate reliability of any glue scheme.