Coexistence pressure for a martensitic transformation from theory and experiment: Revisiting the bcc-hcp transition of iron under pressure

摘要

The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to nonhydrostatic stresses and a stress-dependent potential energy barrier, different measurements yield different ranges of pressure with a hysteresis. Accounting for these effects, we propose an inequality for comparison of the theoretical value to a plurality of measured intervals. We revisit decades of pressure experiments on the bcc ⇄ hcp transformations in iron, which are sensitive to nonhydrostatic conditions and sample size. From electronic-structure calculations, we find a bcc ⇄ hcp coexistence pressure of 8.4 GPa. We construct the equation of state for competing phases under hydrostatic pressure, compare to experiments and other calculations, and address the observed pressure hysteresis and range of onset pressures of the nucleating phase.