Surface energy and surface proton order of ice Ih.
Ice Ih is comprised of orientationally disordered water molecules giving rise to positional disorder of the hydrogen atoms in the hydrogen bonded network of the lattice. Here we arrive at a first principles determination of the surface energy of ice Ih and suggest that the surface of ice is significantly more proton ordered than the bulk. We predict that the proton order-disorder transition, which occurs in the bulk at approximately 72 K, will not occur at the surface at any temperature below surface melting. An order parameter which defines the surface energy of ice Ih surfaces is also identified.
Pan
Ding
D
Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190, China.
Liu
Li-Min
LM
Tribello
Gareth A
GA
Slater
Ben
B
Michaelides
Angelos
A
Wang
Enge
E