High-pressure phases of CaCO3: Crystal structure prediction and experiment
作者： Artem R. Oganov , Colin W. Glass , Shigeaki Ono
DOI: 10.1016/J.EPSL.2005.10.014
关键词:
摘要: Post-aragonite phase of CaCO3, experimentally known to be stable above 40 GPa [S. Ono, T. Kikegawa, Y. Ohishi, J. Tsuchiya, Post-aragonite phase transformation in CaCO3 at 40 GPa, Am. Mineral. 90 (2005) 667–671], is believed to be a major carbon-containing mineral in the Earth's mantle. Crystal structure of this mineral phase could not be solved using experimental data or traditional theoretical simulation methods and remained a controversial issue. Using a combination of advanced ab initio simulation techniques and high-pressure …
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