Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations

We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0 — 400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the reference coexistence technique to overcome uncertainties inherent in earlier DF...

Full description

Saved in:
Bibliographic Details
Published inJournal of physics. Conference series Vol. 121; no. 1; p. 012009
Main Authors Cazorla, C, Gillan, M J, Taioli, S, Alfè, D
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.07.2008
Subjects
Density functional theory
Mathematical analysis
Melting
Molybdenum
Phase transitions
Physics
Pressure
Solid phases
Online AccessGet full text

Cover

More Information
Summary:We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0 — 400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the reference coexistence technique to overcome uncertainties inherent in earlier DFT calculations of the melting curve of Mo. Our calculated melting curve agrees well with experiment at ambient pressure and is consistent with shock data at high pressure, but does not agree with the high pressure melting curve from static compression experiments. Our calculated P(V) and T(P) Hugoniot relations agree well with shock measurements. We use calculations of phonon dispersion relations as a function of pressure to eliminate some possible interpretations of the solid-solid phase transition observed in shock experiments on Mo.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/121/1/012009