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Energetics of hydrogen ordering in ice

机译：冰中氢有序化的能量学

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Coulomb energies of ferroelectric and antiferroelectric ordering of protons in ice Ih and Ic are compared for unit cells containing eight water molecules. The lowest energy is obtained for antiferroelectric ordering in both the hexagonal and cubic structures, with the hexagonal energy per molecule being lower by about 2 x 10(-4)q(2)/R, where q is the net change on the hydrogens and R is the oxygen-oxygen nearest-neighbour distance. The hexagonal ice energy is thus lower by about 0.3 meV per molecule, in the comparison of the lowest states. However, many of the possible configurations in the hexagonal eight-molecule cell have energies higher than the lowest energy of cubic ice. For both hexagonal and cubic structures, energy favours antiferroelectric hydrogen ordering, while entropy favours the weakly ferroelectric arrangements. An appendix considers Coulomb energies in cubic and hexagonal diamond, and shows that the electrostatic energy is lower in the naturally occurring cubic form. (C) 1998 Elsevier Science B.V. All rights reserved. [References: 23]
机译：对于包含八个水分子的晶胞，比较了冰中Ih和Ic中质子的铁电和反铁电有序性的库仑能。六边形和立方结构中反铁电有序获得的最低能量，每个分子的六边形能量约低2 x 10（-4）q（2）/ R，其中q是氢和氢的净变化R是氧-氧的最近距离。因此，与最低状态相比，六角形冰能量每分子低约0.3 meV。但是，六角形八分子电池中的许多可能配置的能量都高于立方冰的最低能量。对于六角形结构和立方结构，能量都有利于反铁电氢有序化，而熵则有利于弱铁电排列。附录考虑了立方和六边形菱形中的库仑能量，并表明在自然存在的立方形式中静电能较低。 （C）1998 Elsevier Science B.V.保留所有权利。 [参考：23]

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