First-principles temperature-pressure phase diagram of magnesium
- Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)
- Sandia National Laboratories, Livermore, California 94551 (United States)
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.
- DOE Contract Number:
- AC04-94AL85000; W-7405-ENG-48
- OSTI ID:
- 6450462
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 51:9; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
MAGNESIUM
PHASE DIAGRAMS
BCC LATTICES
HCP LATTICES
INTERATOMIC FORCES
MELTING
PRESSURE DEPENDENCE
TEMPERATURE DEPENDENCE
VERY HIGH PRESSURE
ALKALINE EARTH METALS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ELEMENTS
HEXAGONAL LATTICES
METALS
PHASE TRANSFORMATIONS
665000* - Physics of Condensed Matter- (1992-)
360102 - Metals & Alloys- Structure & Phase Studies