Additional file 1: of Melting relations in the Fe–S–Si system at high pressure and temperature: implications for the planetary core

a 2D images of diffraction patterns of the Fe–S–Si system at 42.3–44.1 GPa (Run FESSI20) corresponding to the X-ray profile given in Figure 1(a). A at 44(1) GPa and 1450(50) K, B at 44(4) GPa and 1650(50) K, C at 44(4) GPa and 1730(50) K, and D at 42.2(0.3) GPa and 300 K after quenching from 1730 K. NaCl was used as the pressure medium and thermal insulator. b 2D images of diffraction patterns of the Fe−S−Si system at 49.2-58.2 GPa (Run FESSI10) corresponding to the X-ray profile given in Figure 1(b). A at 58(5) GPa and 1650(50) K, B at 54(4) GPa and 1810(50) K, C at 54(4) GPa and 1840(50) K, and D at 49.2(0.6) GPa and 300 K after quenching from 1840 K. (DOCX 1725 kb

Postperovskite Phase Transition of ZnGeO₃: Comparative Crystal Chemistry of Postperovskite Phase Transition from Germanate Perovskites

The postperovskite phase of ZnGeO₃ was confirmed by laser heating experiments of the perovskite phase under 110–130 GPa at high temperature. Ab initio calculations indicated that the phase transition occurs at 133 GPa at 0 K. This postperovskite transition pressure is significantly higher than those reported for other germanates, such as MnGeO₃ and MgGeO₃. The comparative crystal chemistry of the perovskite-to-postperovskite transition suggests that a relatively elongated <i>b</i>-axis in the low-pressure range resulted in the delay in the transition to the postperovskite phase. Similar to most GdFeO₃-type perovskites that transform to the CaIrO₃-type postperovskite phase, ZnGeO₃ perovskite eventually transformed to the CaIrO₃-type postperovskite phase at a critical rotational angle of the GeO₆ octahedron. The formation of the postperovskite structure at a very low critical rotational angle for MnGeO₃ suggests that relatively large divalent cations likely break down the corner-sharing GeO₆ frameworks without a large rotation of GeO₆ to form the postperovskite phase

Pressure Modulation of Backbone Conformation and Intermolecular Distance of Conjugated Polymers Toward Understanding the Dynamism of π‑Figuration of their Conjugated System

Continuous tuning of the backbone conformation and interchain distance of a π-conjugated polymer is an essential prerequisite to unveil the inherent electrical and optical features of organic electronics. To this end, applying pressure in a hydrostatic medium or diamond anvil cell is a facile approach without the need for side-chain synthetic engineering. We report the development of high-pressure, time-resolved microwave conductivity (HP-TRMC) and evaluation of transient photoconductivity in the regioregular poly­(3-hexylthiophene) (P3HT) film and its bulk heterojunction blend with methanofullerene (PCBM). X-ray diffraction experiments under high pressure were performed to detail the pressure dependence of π-stacking and interlamellar distances in P3HT crystallites and PCBM aggregates. The HP-TRMC results were further correlated with high-pressure Raman spectroscopy and density functional theory calculation. The increased HP-TRMC conductivity of P3HT under pressure was found to be relevant to the planarity of the backbone conformation and intramolecular hole mobility. The effects of pressure on the backbone planarity are estimated to be ∼0.3 kJ mol^–1 based on the compressibility derived from the X-ray diffraction under high pressure, suggesting the high enough energy to cause modulation of the planarity in terms of the Landau-de Gennes free energy of isolated P3HT chains as 0.23 kJ mol^–1. In contrast, the P3HT:PCBM blend showed a simple decrease in photoconductivity irrespective of the identical compressive behavior of P3HT. A mechanistic insight into the interplay of intra- and intermolecular mobilities is a key to tailoring the dynamic π-figuration associated with electrical properties, which may lead to the use of HP-TRMC for exploring divergent π-conjugated materials at the desired molecular arrangement and conformation