There has been a major controversy over the past seven years about the
high-pressure melting curves of transition metals. Static compression
(diamond-anvil cell: DAC) experiments up to the Mbar region give very low
melting slopes dT_m/dP, but shock-wave (SW) data reveal transitions indicating
much larger dT_m/dP values. Ab initio calculations support the correctness of
the shock data. In a very recent letter, Belonoshko et al. propose a simple and
elegant resolution of this conflict for molybdenum. Using ab initio
calculations based on density functional theory (DFT), they show that the
high-P/high-T phase diagram of Mo must be more complex than was hitherto
thought. Their calculations give convincing evidence that there is a transition
boundary between the normal bcc structure of Mo and a high-T phase, which they
suggest could be fcc. They propose that this transition was misinterpreted as
melting in DAC experiments. In confirmation, they note that their boundary also
explains a transition seen in the SW data. We regard Belonoshko et al.'s Letter
as extremely important, but we note that it raises some puzzling questions, and
we believe that their proposed phase diagram cannot be completely correct. We
have calculated the Helmholtz and Gibbs free energies of the bcc, fcc and hcp
phases of Mo, using essentially the same quasiharmonic methods as used by
Belonoshko et al.; we find that at high-P and T Mo in the hcp structure is more
stable than in bcc or fcc.Comment: 1 page, 1 figure. submitted to Phys. Rev. Let
