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Simulation of the Planetary Interior Differentiation Processes in the Laboratory

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Molybdenum at high pressure and temperature: melting from another solid phase.

A B Belonoshko¹, L Burakovsky, S P Chen

¹Applied Materials Physics, Department of Material Science and Engineering, The Royal Institute of Technology, 10044 Stockholm, Sweden.

Physical Review Letters

|June 4, 2008

Summary

Molybdenum (Mo) transitions from bcc to fcc phases at high temperatures. Calculations show fcc Mo is more stable at extreme pressures and temperatures, with melting occurring above the phase boundary.

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Published on: June 7, 2018

Area of Science:

Materials Science
Computational Physics
Solid State Physics

Background:

Molybdenum (Mo) typically exists in the body-centered cubic (bcc) phase at ambient conditions.
Understanding phase transitions and melting behavior of Mo under extreme pressures and temperatures is crucial for various scientific applications.

Purpose of the Study:

To investigate the Gibbs free energies of bcc and face-centered cubic (fcc) Mo.
To determine the phase stability and melting points of Mo at high pressures (350-850 GPa) and temperatures (up to 7500 K).

Main Methods:

First-principles calculations using the quasiharmonic approximation.
Density-functional-theory-based molecular dynamics simulations.

Main Results:

Molybdenum (Mo) exhibits lower free energy in the fcc structure compared to the bcc phase at elevated temperatures.
The fcc phase of Mo melts at higher temperatures than the bcc phase above 1.5 Mbar.
Calculated melting temperatures and the bcc-fcc boundary align with experimental Mo Hugoniot sound speed measurements.

Conclusions:

Melting of Mo occurs at temperatures significantly above the calculated bcc-fcc phase boundary.
The findings provide a potential explanation for recent diamond anvil cell experiments observing a phase boundary near the extrapolated bcc-fcc boundary.