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

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• 作者：Oleksandr O. Kurakevych ; Yann Le Godec ; Timothy A. Strobel ; Duck Young Kim ; Wilson A. Crichton ; J茅r茅my Guignard
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：April 17, 2014
• 年：2014
• 卷：118
• 期：15
• 页码：8128-8133
• 全文大小：340K
• 年卷期：v.118,no.15(April 17, 2014)
• ISSN：1932-7455

文摘

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