Ice Ih: Difference between revisions
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'''Ice Ih''' (hexagonal ice) is a proton disordered [[Ice phases |ice phase]] having the space group P6<sub>3</sub>/mmc. Ice Ih has the following lattice parameters at 250 K: ''a''=4.51842 Å, <math>b=a\sqrt3</math>, and ''c''=7.35556 Å with four molecules per unit cell | '''Ice Ih''' (hexagonal ice) is a proton disordered [[Ice phases |ice phase]] having the space group P6<sub>3</sub>/mmc. Ice Ih has the following lattice parameters at 250 K: ''a''=4.51842 Å, <math>b=a\sqrt3</math>, and ''c''=7.35556 Å with four molecules per unit cell | ||
(in Table 3 of <ref>[http://dx.doi.org/10.1107/S0108768194004933 K. Röttger, A. Endriss, J. Ihringer, S. Doyle and W. F. Kuhs "Lattice constants and thermal expansion of H2O and D2O ice Ih between 10 and 265 K", Acta Crystallographica Section B '''50''' pp. 644-648 (1994)]</ref>). | (in Table 3 of <ref>[http://dx.doi.org/10.1107/S0108768194004933 K. Röttger, A. Endriss, J. Ihringer, S. Doyle and W. F. Kuhs "Lattice constants and thermal expansion of H2O and D2O ice Ih between 10 and 265 K", Acta Crystallographica Section B '''50''' pp. 644-648 (1994)]</ref>). | ||
Revision as of 13:03, 12 June 2009
Ice Ih (hexagonal ice) is a proton disordered ice phase having the space group P63/mmc. Ice Ih has the following lattice parameters at 250 K: a=4.51842 Å, Failed to parse (Conversion error. Server ("https://wikimedia.org/api/rest_") reported: "Cannot get mml. Server problem."): {\displaystyle b=a{\sqrt {3}}} , and c=7.35556 Å with four molecules per unit cell (in Table 3 of [1]). The proton ordered form of ice Ih is known as ice XI, which (in principle) forms when ice Ih is cooled to below 72K (it is usually doped with KOH to aid the transition).
Melting point
The following is a collection of melting points Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle (T_m)} for the ice Ih-water transition:
Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle T_m} Pressure Technique/model Reference xxx.xx 1 bar TIP4P/2005 Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 417\pm 3~K} 2500 bar Perdew-Burke-Ernzerhof functional [2] Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle 411 \pm 4~K} 10,000 bar Becke-Lee-Yang-Parr functional [2]
Radial distribution function
Phonon density of states
In [3] the phonon density of states for the POL1, TIPS2, TIP4P, TIP3P, SPC, Rowlinson, MCY, and BF models for water are compared to experiment.
Experimental data
References
- ↑ K. Röttger, A. Endriss, J. Ihringer, S. Doyle and W. F. Kuhs "Lattice constants and thermal expansion of H2O and D2O ice Ih between 10 and 265 K", Acta Crystallographica Section B 50 pp. 644-648 (1994)
- ↑ 2.0 2.1 Soohaeng Yoo, Xiao Cheng Zeng, and Sotiris S. Xantheas "On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals", Journal of Chemical Physics 130 221102 (2009)
- ↑ Shunle Dong and Jichen Li "The test of water potentials by simulating the vibrational dynamics of ice", Physica B 276-278 pp. 469-470 (2000)
Related reading
- Linus Pauling "The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement", Journal of the American Chemical Society 57 pp. 2674 - 2680 (1935)
- E. G. Noya, C. Menduiña, J. L. Aragones, and C. Vega "Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained from Computer Simulation", Journal of Physical Chemistry C 111 pp. 15877 - 15888 (2007)