First-principles temperature-pressure phase diagram of magnesium

Using first-principles interatomic potentials derived from generalized pseudopotential theory, high-temperature solid-phase stability and melting in magnesium have been studied through a combination of analytic statistical methods and molecular-dynamics simulation. Extending our previous work on the...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1995-03, Vol.51 (9), p.5609-5616
Main Authors: Moriarty, JA, Althoff, JD
Format: Article
Language:English
Subjects:
360102 - Metals & Alloys- Structure & Phase Studies
665000 - Physics of Condensed Matter- (1992-)
ALKALINE EARTH METALS
BCC LATTICES
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ELEMENTS
HCP LATTICES
HEXAGONAL LATTICES
INTERATOMIC FORCES
MAGNESIUM
MATERIALS SCIENCE
MELTING
METALS
PHASE DIAGRAMS
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
TEMPERATURE DEPENDENCE
VERY HIGH PRESSURE
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Summary:Using first-principles interatomic potentials derived from generalized pseudopotential theory, high-temperature solid-phase stability and melting in magnesium have been studied through a combination of analytic statistical methods and molecular-dynamics simulation. Extending our previous work on the hcp-bcc phase line in the solid below 1000 K [Phys. Rev. B 48, 13 253 (1993)], a complete and accurate temperature-pressure phase diagram to 3500 K and 60 GPa has thereby been obtained. The rapidly temperature-dependent hcp-bcc phase line in the solid is predicted to end in a triple point on the melting curve near 1200 K and 4 GPa. Calculated melting properties at ambient pressure and the hcp-liquid melt line to 4 GPa are in good agreement with existing experimental data. The high-pressure, high-temperature hcp-bcc and bcc-liquid phase lines should be readily accessible to experimental investigation via the laser-heated diamond-anvil cell.
ISSN:0163-1829
1095-3795
DOI:10.1103/PhysRevB.51.5609