Bulk modulus and thermal expansion coefficient of mechano-chemically synthesized Mg2FeH6 from high temperature and high pressure studies

Mg₂FeH₆ was synthesized by ball milling MgH₂ and Fe (2:1 molar ratio) mixture for 72 h followed by heating at 400 °C under H₂ pressure. The hydride formation, its structure and homogeneity were investigated by scanning electron microscopy, X-ray diffraction, transmission electron microscopy and Raman spectroscopy. High pressure in situ synchrotron X-ray diffraction and Vienna ab initio simulation were used to determine bulk modulus of the sample. The bulk modulus of Mg₂FeH₆ was found to be 75.4(4) GPa by optimized experiment and 76.3 GPa by theoretical simulation. From high temperature in situ X-ray diffraction study the volumetric thermal expansion coefficient of Mg₂FeH₆ was found to be α_v = 5.85(3) × 10⁻⁵ + 7.47(7) × 10⁻⁸ (T − T_o)/°C. Decomposition of Mg₂FeH₆ was observed at 425 °C and the decomposition products were Mg, Fe and H₂.