Structure of water from ambient to 4 GPa revealed by energy-dispersive X-ray diffraction combined with empirical potential structure refinement modeling

Yamaguchi, Toshio*; Fujimura, Koji*; Uchi, Kazuya*; Yoshida, Koji*; Katayama, Yoshinori

X-ray diffraction measurements in an energy-dispersive mode have been made on water under various thermodynamic conditions of 298 K/30 MPa, 473 K/30 MPa and 573 K/30 MPa on a laboratory X-ray diffractometer. All the X-ray structure factors as well as those of water already measured at 298 K/1 GPa, 473 K/0.35 GPa and 486 K/4 GPa by using synchrotron X-ray radiation were subjected to empirical potential structure refinement (EPSR) modeling to reveal the detailed hydrogen bonding features in terms of partial pair correlation function, coordination number and three-dimensional spatial density function as a function of temperature and pressure. It has been shown to what extent the tetrahedral hydrogen-bonded network of water is perturbed by pressure and temperature.