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Malcolm I McMahon

Publications and source records attributed to Malcolm I McMahon.

2 recordsLinked to original sources

Observation of Body-Centered Cubic Iron above 200 Gigapascals

The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the interpretation of observational data and, consequently, insights into their internal structure and dynamics. However, even the structure of pure solid iron under the Earth's core conditions remains uncertain, with the commonly expected hexagonal close-packed structure energetically competitive with various cubic lattices. In this study, iron was compressed in a diamond anvil cell to above 200 GPa, and dynamically probed near the melting point using MHz frequency X-ray pulses from the European X-ray Free Electron Laser. The emergence of an additional diffraction line at high temperatures suggests the formation of an entropically stabilized bcc structure. Rapid heating and cooling cycles captured intermediate phases, offering new insights into iron's phase transformation paths. The appearance of the bcc phase near melting at extreme pressures challenges current understanding of the iron phase diagram under Earth's core conditions.

cond-mat.mtrl-sci↗

Non-existence of the s-f transition in structures of solid gadolinium at pressure

Gadolinium has long been believed to undergo a high pressure phase transition with a volume collapse around 5%. Theoretical explanations have focused on the idea of electrons transferring from the extended s-orbital to the compact f-orbital. However, experimental measurement has been unable to detect any associated change in the magnetic properties of the f-electrons. Here we resolve this discrepancy by showing that there is no significant volume collapse, beyond what is typical in high pressure phase transformations. We present density functional theory calculations of solid gadolinium under high pressure using a range of methods, and revisit the experimental situation using X-ray diffraction (XRD). The standard lanthanide pressure-transformation sequence involving different stackings of close-packed planes: hcp to 9R to dhcp to fcc to d-fcc is reproduced. The so-called "volume collapsed" high-pressure phase is shown to be an unusual stacking of close-packed planes, with Fddd symmetry and a density change less than 2%. The distorted fcc (d-fcc) structure is revealed to arise as a consequence of antiferromagnetism. The theoretical results are shown to be remarkably robust to various treatments of the f-electrons. The key result is that there is no XRD evidence for volume collapse in Gadolinium. The sequence of phase transitions is well described by standard DFT. There is no need for special treatment of the f-electrons or evidence of f-electron bonding. Noting previous spectroscopic evidence is that there is no change in the f-electrons we conclude that high pressure Gadolinium has no complicated f-electron physics such as Mott-Hubbard, Kondo or valence transition.

cond-mat.mtrl-sci↗