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https://doi.org/10.1103/physre...
Article . 2016 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Ab initiophase diagram of iridium

Authors: Burakovsky, L.; Burakovsky, N.; Cawkwell, M. J.; Preston, D. L.; Errandonea, D.; Simak, Sergey;

Ab initiophase diagram of iridium

Abstract

The phase diagram of iridium is investigated using the Z methodology. The Z methodology is a technique for phase diagram studies that combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. In the direct Z method, the solid phases along the melting curve are determined by comparing the solid-liquid equilibrium boundaries of candidate crystal structures. The inverse Z method involves quenching the liquid into the most stable solid phase at various temperatures and pressures to locate a solid-solid boundary. Although excellent agreement with the available experimental data (to $\ensuremath{\lesssim}65$ GPa) is found for the equation of state (EOS) of Ir, it is the third-order Birch-Murnaghan EOS with ${B}_{0}^{\ensuremath{'}}=5$ rather than the more widely accepted ${B}_{0}^{\ensuremath{'}}=4$ that describes our ab initio data to higher pressure $(P)$. Our results suggest the existence of a random-stacking hexagonal close-packed structure of iridium at high $P.$ We offer an explanation for the 14-layer hexagonal structure observed in experiments by Cerenius and Dubrovinsky.

Country
Sweden
Keywords

Condensed Matter Physics, Den kondenserade materiens fysik

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
34
Top 10%
Top 10%
Top 10%
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bronze