Recent ab initio phase diagram studies: Iridium
نویسندگان
چکیده
The phase diagram of iridium is investigated using the Z methodology in conjunction with the VASP ab initiomolecular dynamics package. The Z methodology is a novel technique for phase diagram studies which combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. We compare our results to the available experimental data on iridium. We offer explanation for the 14-layer hexagonal structure observed in experiments by Cerenius and Dubrovinsky.
منابع مشابه
Computational determination of the low-temperature parts of phase diagrams on ab initio level
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