Simulation of Structural Transformation in Aragonite CaCO3
نویسندگان
چکیده
The structural transformation in aragonite CaCO3 is simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon-Kim modified electron gas formalism. We found two phase transitions in aragonite at high temperature.
منابع مشابه
High-pressure phases of CaCO3: Crystal structure prediction and experiment
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 carboncontaining mineral in the Earth’s mantle. Crystal structure of this mineral phase could not be solved using experimental data or traditional theoretical...
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