[S-CG49] Innovation through the Integration of Solid Earth Science and Materials Science

[SCG49-P03] Ab initio free energy calculation of superionic ice

*Jun Tsuchiya¹, Taku Tsuchiya¹ (1.Geodynamics Research Center, Ehime University)

Keywords:ab initio calculation, free energy, superionic ice

Determining the structure and physical properties of ice is an important, ongoing issue in physics, chemistry, geophysics, and planetary science. At extreme high pressure and temperature conditions above 100 GPa and ~2000 K, the existence of the superionic ice has been suggested. However, the structure and physical properties of superionic ice phase are still unknown. Here we introduce our efforts and results to calculate free energy of superionic ice at high pressure and temperature conditions using ab initio thermodynamic integration method.