Difference between revisions of "Ice Ih"

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m (Phonon density of states: Chenged internal link.)
m (Started a table of melting temperatures.)
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(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>).  
 
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).
 
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 <math>(T_m)</math> for the ice Ih-[[water]] transition:
 +
:{| border="1"
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|-
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| <math>T_m</math> || Pressure || Technique/model  || Reference
 +
|-
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| xxx.xx ||  1 bar || [[TIP4P/2005]] || ||
 +
|- 
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|  <math>417\pm 3~K</math>  || 2500 bar ||  [[Perdew-Burke-Ernzerhof functional]] ||  <ref name="multiple1">[http://dx.doi.org/10.1063/1.3153871 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)]</ref>
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|-
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| <math>411 \pm 4~K</math>  ||10,000 bar ||  [[Becke-Lee-Yang-Parr functional]] ||  <ref name="multiple1"> </ref>
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|}
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*[http://dx.doi.org/10.1039/b703873a Jose L. F. Abascal and C. Vega "The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models", PCCP '''9''' pp. 2775 - 2778 (2007)]
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==Radial distribution function==
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*[http://dx.doi.org/10.1039/b418934e Carlos Vega, Carl McBride, Eduardo Sanz and Jose L. F. Abascal "Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII, VIII, IX, XI and XII", Physical Chemistry Chemical Physics '''7''' pp. 1450 - 1456 (2005)]
 
==Phonon density of states==
 
==Phonon density of states==
 
In
 
In
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'''Related reading'''
 
'''Related reading'''
 
*[http://dx.doi.org/10.1021/ja01315a102 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)]
 
*[http://dx.doi.org/10.1021/ja01315a102 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)]
*[http://dx.doi.org/10.1039/b418934e Carlos Vega, Carl McBride, Eduardo Sanz and Jose L. F. Abascal "Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII, VIII, IX, XI and XII", Physical Chemistry Chemical Physics '''7''' pp. 1450 - 1456 (2005)]
 
*[http://dx.doi.org/10.1039/b703873a Jose L. F. Abascal and C. Vega "The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models", PCCP '''9''' pp. 2775 - 2778 (2007)]
 
 
*[http://dx.doi.org/10.1021/jp0743121 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)]
 
*[http://dx.doi.org/10.1021/jp0743121 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)]
 
[[category: water]]
 
[[category: water]]

Revision as of 13:02, 12 June 2009

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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, b=a\sqrt3, 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 (T_m) for the ice Ih-water transition:

T_m Pressure Technique/model Reference
xxx.xx 1 bar TIP4P/2005
417\pm 3~K 2500 bar Perdew-Burke-Ernzerhof functional [2]
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

Related reading