High-Pressure and High-Temperature Stability of Antifluorite Mg2C by in Situ X-ray Diffraction and ab Initio Calculations

摘要: The high-pressure and high-temperature formation stability of recently discovered magnesium carbide Mg2C were studied by in situ X-ray diffraction up to 20 GPa 1550 K. insights into the thermodynamics under extreme conditions, its metastability at 0.1 MPa 300 K, provided ab initio calculations total energies phonon density states as a function pressure. We illustrate how compound found occasionally experiments could be systematically predicted time-saving way. Similar theoretical approaches can useful for prediction synthesis conditions recovery new solids.