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Funder: Engineering and Physical Sciences Research Council; doi: https://doi.org/10.13039/501100000266, Recently published density functional theory results using the PBE functional (Whaley-Baldwin and Needs 2020 New J. Phys. 22 023020) suggest that elemental sulfur does not adopt the simple-cubic (SC) P m 3 ̄ m phase at high pressures, in disagreement with previous works (Rudin and Liu 1999 Phys. Rev. Lett. 83 3049--52; Gavryushkin et al 2017 Phys. Status Solidi B 254 1600857). We carry out an extensive set of calculations using a variety of different exchange–correlation functionals (both local and non-local), and show that even though under LDA and PW91 a high-pressure SC phase does indeed become favourable at the static lattice level, when zero-point energies (ZPEs) are included, the transition to the SC phase is suppressed in every case, owing to the larger ZPE of the SC phase; thus confirming the transition sequence as R 3 ̄ m → BCC, with no intervening SC phase. We reproduce these findings with pseudopotentials that explicitly include core electronic states, and show that even at these high pressures, only the n = 3 valence shell contributes to bonding in sulfur. We then compare our findings against the all-electron code ELK, which is in excellent agreement with our pseudopotential results, and examine the roles of the exchange and correlation contributions to the total energy. We further calculate anharmonic vibrational corrections to the ZPEs of the two phases, and find that such corrections are several orders of magnitude smaller than the ZPEs and are thus negligible. The effect of finite temperatures is also considered, and we show that the P m 3 ̄ m phase becomes even more unfavourable with an increase in temperature. Finally, the experimental consequences of our results on the equation of state of sulfur and its superconducting critical temperature are explicitly calculated.

Divertor monitoring pulses (DiMPle) have been run in JET from the C35 campaign onwards. They provide an opportunity to study the impurity contamination of the plasma when it is limited by different surfaces within the machine, as well as the longer term behaviour of the impurities. In these discharges the plasma is first limited on the outer wall, then on the inner wall and, subsequently, in the X-point configuration the outer strike point is positioned on the horizontal tile 5 of the machine followed by tile 6 and then the vertical tile 7. The present study details the impurity behaviour in the DiMPle pulses from JET-ILW campaigns C35 to C38, which ran from 2015 to 2019. The impurities can largely be divided into two groups. The first, including most gases, are present immediately after their use in the machine; the second group includes those elements that are retained on plasma facing surfaces within the vessel. Most of these are metals, for which a systematic behaviour is found. Influxes due to metallic dust particles behave more like the elements of the first group. The origin of the impurities where this is known is given as well as details of the systematic behaviour, including differences due to the line-of-sight of the observing spectrometer. A clear difference is seen when the discharge fuel is H and this has implications for tritium and deuterium-tritium operations.