Iron under pressure: bcc-hcp equilibrium coexistence revisited [CL]

We revisit results from decades of pressure experiments on the bcc – hcp transformations in iron, which are sensitive to non-hydrostatic conditions and sample size. We emphasize the role of martensitic stress in the observed pressure hysteresis and address the large spread in values for onset pressures of the nucleating phase. From electronic-structure calculations, we find a bcc – hcp equilibrium coexistence pressure of 8.4 GPa. Accounting for non-hydrostatic martensitic stress and a stress-dependent transition barrier, we suggest a pressure inequality for better comparison to experiment and observed hysteresis. We construct the equation of state for bcc and hcp phases under hydrostatic pressure, and compare to experiments and previous calculations.

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N. Zarkevich and D. Johnson
Mon, 8 Dec 14

Comments: 9 pages, 1 figure, 199 citations