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https://doi.org/10.1103/physre...
Article . 2002 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
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Ab initiomelting curve of the fcc phase of aluminum

Authors: Vocadlo L; Alfe D;

Ab initiomelting curve of the fcc phase of aluminum

Abstract

The melting curve of the face-centered cubic (fcc) phase of aluminum has been determined from 0 to $\ensuremath{\sim}150 \mathrm{GPa}$ using first-principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalized gradient approximation using ultrasoft Vanderbilt pseudopotentials. The free energy of the harmonic solid has been calculated within the quasiharmonic approximation using the small-displacement method; the free energy of the liquid and the anharmonic correction to the free energy of the solid have been calculated via thermodynamic integration from suitable reference systems, with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good agreement with both static compression measurements and shock data.

Countries
United Kingdom, Italy
Keywords

VACANCY FORMATION, AL, MOLECULAR-DYNAMICS, IRON, HIGH-PRESSURE, ELECTRON-GAS, DISPERSION-RELATIONS, FREE-ENERGY CALCULATIONS, EARTHS CORE, SIMULATIONS

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
130
Top 10%
Top 10%
Top 10%
Green