Structural Phase Transitions and Equation of State of Aluminum from First Principles

Journal Article · Fri Jul 28 04:00:00 EDT 2006 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2263276· OSTI ID:20875679

Lu, X; Hanagud, S V ^[1]

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1. Department of Aerospace Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0150 (United States)

EOS of Al and the associated structural phase transitions are of special interest in characterizing the mixture of Al with other metal oxides or metals to produce dual functional structural energetic materials. From first principles, we studied the phase transitions of Al at pressures up to 800 GPa and temperatures up to 1000 K. In the past, phase transitions fcc{yields}hcp{yields} bcc were studied at 0K. In this paper, by considering electronic and lattice thermal contributions, we present a phase diagram of Al by investigating the stability of the three phases at pressures and temperatures of interest. The free energy, due to the cold-curve, electronic and lattice thermal contributions, is used to calculate the EOS with phase transitions. The predicted EOS are compared with experimental EOS.

• OSTI ID: 20875679
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 845; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM
ALUMINIUM OXIDES
BCC LATTICES
EQUATIONS OF STATE
FREE ENERGY
HCP LATTICES
PHASE DIAGRAMS
PHASE STABILITY
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
SOLIDS
TEMPERATURE DEPENDENCE