Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions

Physical Review Letters

Volumn 94, Issue 13, 2005, Pages

  Singer, Sherwin J ^a   Kuo, Jer Lai ^a,b,c   Hirsch, Tomas K ^d,f   Knight, Chris ^a   Ojamäe, Lars ^e   Klein, Michael L ^b  

^a OHIO STATE UNIVERSITY   (United States)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

^c NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^d STOCKHOLM UNIVERSITY   (Sweden)

^e LINKÖPING UNIVERSITY   (Sweden)

^f SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); GRAPH INVARIANTS; LOW-TEMPERATURE FERROELECTRIC PHASE; PROTON-ORDERING TRANSITION; TRANSITION SHIFTS;

ENTROPY; FERROELECTRICITY; GRAPH THEORY; HYDROGEN BONDS; ICE; ISOMERS; LOW TEMPERATURE EFFECTS; PHASE SHIFT; PROTONS; QUENCHING; TOPOLOGY;

PHASE TRANSITIONS;

EID: 18244401932     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.135701     Document Type: Article

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25. See EPAPS Document No. E-PRLTAO-94-014515 for details regarding the periodic DFT and Metropolis Monte Carlo calculations. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.
26. See EPAPS Document No. E-PRLTAO-94-014515 for details regarding the periodic DFT and Metropolis Monte Carlo calculations. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.