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The strongly correlated material FeSi exhibits several unusual thermal,magnetic, and structural properties under varying pressure-temperature (P-T)conditions. It is a potential thermoelectric alloy and a materials of severalgeological implications as a possible constituent at the Earth's core mantleboundary (CMB). The phase transition behavior and lattice dynamics of FeSiunder different P-T conditions remain elusive. A previous theoretical workpredicted a pressure induced B20-B2 transition at ambient temperature, yet thetransition is only observed at high P-T conditions in the experiments.Furthermore, the closing of the electronic gap due to a dramaticrenormalization of the electronic structure and phonon anomalies has beenreported based on density function calculations. In this study we haveperformed high pressure powder diffraction and Nuclear Resonant Inelastic X-rayScattering (NRIXS) measurements up to 120 GPa to understand the phase stabilityand the lattice dynamics. Our study shows evidence for a nonhydrostatic stressinduced B20-B2 transition in FeSi around 36 GPa for the first time. The Fepartial phonon density of states (PDOS) and thermal parameters were derivedfrom NRIXS up to 120 GPa with the density function theoretical (DFT)calculations. These calculations further predict and are consistent withpressure-induced metallization and band gap closing around 12 GPa.

Crystal Structure and Phonon Density of States of FeSi up to 120 GPa