Zero-temperature generalized phase diagram of the 4d transition metals under pressure

Details Zero-temperature generalized phase diagram of the 4d transition metals under pressure Zero-temperature generalized phase diagram of the 4d transition metals under pressure

2008-03-13

arxiv.org/abs/0803.1904v3

Physics

Condensed Matter

Materials Science

28 pages and 10 figures. Submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.77.224103

We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The implementation used is full-potential linearized augmented plane waves (FP-LAPW), and we employ the exchange-correlation functional recently developed by Wu and Cohen. For each element, we obtain the ground-state energy for several crystal structures over a range of volumes, the energy being converged with respect to all technical parameters to within $\sim 1$ meV/atom. The calculated transition pressures for all the elements and all transitions we have found are compared with experiment wherever possible, and we discuss the origin of the significant discrepancies. Agreement with experiment for the zero-temperature equation of state is generally excellent. The generalized phase diagram of the 4$d$ series shows that the major boundaries slope towards lower $Z$ with increasing $P$ for the early elements, as expected from the pressure induced transfer of electrons from $sp$ states to $d$ states, but are almost independent of $P$ for the later elements. Our results for Mo indicate a transition from bcc to fcc, rather than the bcc-hcp transition expected from $sp$-$d$ transfer.

Affiliated with

Also associated with

No associations

Rating

Zero-temperature generalized phase diagram of the 4d transition metals under pressure does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Zero-temperature generalized phase diagram of the 4d transition metals under pressure, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Zero-temperature generalized phase diagram of the 4d transition metals under pressure will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-69647