Path-integral Monte Carlo simulations have been carried out to study the structural properties of highdensity amorphous ice at 77 K. The calculated pair-distribution functions for ${\mathrm{D}}_2$O ice show good agreement with experimental measurements. The lattice structure in ${\mathrm{H}}_2$O ice is found to be significantly different from that in ${\mathrm{D}}_2$O due to quantum delocalization of the hydrogen atoms.

• Received 26 July 1996

DOI:https://doi.org/10.1103/PhysRevB.54.14873