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Characterization of the high-pressure and high-temperature phase diagram and equation of state of chromium

Authors: Simone Anzellini,Daniel Errandonea,Leonid Burakovsky,John E. Proctor,Robin Turnbull,Christine M. Beavers
Journal: Scientific Reports
Publisher: Springer Science and Business Media LLC
Publish date: 2022-4-25
ISSN: 2045-2322 DOI: 10.1038/s41598-022-10523-2
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The article contains several unresolved inconsistencies in the reporting of its central DFT and QMD calculations. Figures 3 and 4 identify the melting trajectory at approximately 124 GPa as beginning at an initial temperature of 12,500 K, whereas Figure 5 and its accompanying discussion identify an apparently corresponding melting trajectory at approximately 120 GPa as beginning at an initial temperature of 11,500 K. In addition, the Methods section states that the calculations were performed using GGA-PBE, while Table 3 labels the present equation-of-state calculations as LDA NM and LDA PM. The abstract and Table 1 report calculated melting points extending to 815 GPa and 9,310 K, whereas the Conclusions state that the calculations extended only to 275 GPa and 5,830 K. We ask the authors to clarify these discrepancies and provide the original VASP input and output files, time-resolved QMD trajectories, RDF-generation records, and equation-of-state fitting data.

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