The structure, the elastic properties, and the Raman frequencies of the zircon and reidite polymorphs of ZrSiO 4 were calculated as a function of hydrostatic pressure up to 30 GPa using HF/DFT ab initio calculations at static equilibrium (0 K). The softening of a silent (B 1u ) mode of zircon leads to a phase transition to a "high-pressure-low-symmetry" (HPLS) ZrSiO 4 polymorph with space group I42d and cell parameters a = 6.4512 Å, c = 5.9121 Å, and V = 246.05 Å 3 (at 20 GPa). The primary coordination of SiO 4 and ZrO 8 groups in the structure of zircon is maintained in the high-pressure phase, and the new phase deviates from that of zircon by the rotation of SiO 4 tetrahedra and small distortions of the ZrO 8 dodecahedra. The new polymorph is stable with respect to zircon at 20 GPa and remains a dynamically stable structure up to at least 30 GPa. On pressure release, the new phase reverts back to the zircon structure and, therefore, cannot be quenched in experiments. In contrast, the transformation from zircon to reidite is reconstructive in nature and results in a first-order transition with a volume and density change of about 9%. The calculated energies from the DFT simulations yield an equilibrium transition pressure of 9.13(1) GPa at 0 K. Simulations of the Raman spectra of the three polymorphs at 20 GPa show how they can be distinguished. In particular, the peak due to the lowest-energy A 1 mode with a calculated wavenumber of 94 cm -1 is diagnostic of the HPLS phase because it does not overlap with any of the peaks of zircon or reidite.

Launched onboard the BepiColombo Mercury Planetary Orbiter (MPO) in October 2018, the Mercury Radiometer and Thermal Infrared Spectrometer (MERTIS) is on its way to planet Mercury. MERTIS consists of a push-broom IR-spectrometer (TIS) and a radiometer (TIR), which operate in the wavelength regions of 7-14 μm and 7-40 μm, respectively. This wavelength region is characterized by several diagnostic spectral signatures: the Christiansen feature (CF), Reststrahlen bands (RB), and the Transparency feature (TF), which will allow us to identify and map rock-forming silicates, sulfides as well as other minerals. Thus, the instrument is particularly well-suited to study the mineralogy and composition of the hermean surface at a spatial resolution of about 500 m globally and better than 500 m for approximately 5-10% of the surface. The instrument is fully functional onboard the BepiColombo spacecraft and exceeds all requirements (e.g., mass, power, performance). To prepare for the science phase at Mercury, the team developed an innovative operations plan to maximize the scientific output while at the same time saving spacecraft resources (e.g., data downlink). The upcoming fly-bys will be excellent opportunities to further test and adapt our software and operational procedures. In summary, the team is undertaking action at multiple levels, including performing a comprehensive suite of spectroscopic measurements in our laboratories on relevant analog materials, performing extensive spectral modeling, examining space weathering effects, and modeling the thermal behavior of the hermean surface.

We have carried out ab initio hybrid Hartree-Fock/Density Functional Theory simulations to determine the structure and vibrational modes of zircon, ZrSiO 4 , as a function of different applied strains. The changes in phonon-mode wavenumbers are approximately linear in the unit-cell strains, and have been fitted to determine the components of the phonon-mode Grüneisen tensors of zircon which reproduce the change in measured Raman shifts with pressure. They can therefore be used to convert Raman shifts measured from zircon inclusions in metamorphic rocks into strains that in turn can be used to determine the metamorphic conditions at the time that the inclusion was trapped. Due to the strong anisotropy in the thermal pressure of zircon, the phonon-mode Grüneisen tensor is not able to reproduce the temperature-induced changes in Raman shifts. Because zircon inclusions are normally measured at room conditions this does not prevent the calculation of their entrapment conditions.

BepiColombo has a larger and in many ways more capable suite of instruments relevant for determination of the topographic, physical, chemical and mineralogical properties of Mercury’s surface than the suite carried by NASA’s MESSENGER spacecraft. Moreover, BepiColombo’s data rate is substantially higher. This equips it to confirm, elaborate upon, and go beyond many of MESSENGER’s remarkable achievements. Furthermore, the geometry of BepiColombo’s orbital science campaign, beginning in 2026, will enable it to make uniformly resolved observations of both northern and southern hemispheres. This will offer more detailed and complete imaging and topographic mapping, element mapping with better sensitivity and improved spatial resolution, and totally new mineralogical mapping. We discuss MESSENGER data in the context of preparing for BepiColombo, and describe the contributions that we expect BepiColombo to make towards increased knowledge and understanding of Mercury’s surface and its composition. Much current work, including analysis of analogue materials, is directed towards better preparing ourselves to understand what BepiColombo might reveal. Some of MESSENGER’s more remarkable observations were obtained under unique or extreme conditions. BepiColombo should be able to confirm the validity of these observations and reveal the extent to which they are representative of the planet as a whole. It will also make new observations to clarify geological processes governing and reflecting crustal origin and evolution. We anticipate that the insights gained into Mercury’s geological history and its current space weathering environment will enable us to better understand the relationships of surface chemistry, morphologies and structures with the composition of crustal types, including the nature and mobility of volatile species. This will enable estimation of the composition of the mantle from which the crust was derived, and lead to tighter constraints on models for Mercury’s origin including the nature and original heliocentric distance of the material from which it formed.