High pressure ices

Proceedings of the National Academy of Sciences of the United States of America

Volumn 109, Issue 3, 2012, Pages 745-750

  Hermann, Andreas ^a   Ashcroft, N W ^b   Hoffmann, Roald ^a  

^a Department of Obstetrics Gynecology   (United States)

^b Laboratory of Atomic and Solid State Physics and Sibley School of Mechanical and Aerospace Engineering   (United States)

Author keywords

Compressed water; Hydrogen bonds

Indexed keywords

HYDROGEN; ICE; OXYGEN; WATER;

ALGORITHM; ARTICLE; BULK DENSITY; CHEMICAL STRUCTURE; CHEMISTRY; CONTROLLED STUDY; CRYSTAL STRUCTURE; DYNAMICS; ELECTRONICS; ENTHALPY; GENETICS; GEOMETRY; HISTOGRAM; HYDROGEN BOND; MELTING POINT; METHODOLOGY; NANOFABRICATION; NATURAL SCIENCE; PHASE TRANSITION; PRIORITY JOURNAL; SOLID;

CRYSTALLIZATION; HYDROGEN; ICE; MODELS, MOLECULAR; NONLINEAR DYNAMICS; PHASE TRANSITION; PRESSURE; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

EID: 84856376649     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1118694109     Document Type: Article

References (46)

1. Petrenko VF, Whitworth RW (1999) Physics of Ice (Oxford University Press, Oxford).
2. Salzmann CG, Radaelli PG, Mayer E, Finney JL (2009) Ice XV: A New Thermodynamically Stable Phase of Ice. Phys Rev Lett 103:105701.
3. Ross M (1981) The ice layer in Uranus and Neptune - diamonds in the sky? Nature 292:435-436.
4. Podolak M, Weizman A, Marley M (1995) Comparative models of Uranus and Neptune. Planet Space Sci 43:1517-1522.
5. Beaulieu J-P, et al. (2006) Discovery of a cool planet of 5.5 Earth masses through gravitational microlensing. Nature 439:437-440. (Pubitemid 43152829)
6. Gould A, et al. (2006) Microlens OGLE-2005-BLG-169 implies that cool neptune-like planets are common. Astrophys J 644:L37-L40. (Pubitemid 44212948)
7. Benoit M, Marx D, Parrinello M (1998) Tunnelling and zero-point motion in high-pressure ice. Nature 392:258-261. (Pubitemid 28155093)
8. Loubeyre P, LeToullec R, Wolanin E, Hanfland M, Hausermann D (1999) Modulated phases and proton centring in ice observed by X-ray diffraction up to 170 GPa. Nature 397:503-506.
9. Benoit M, Romero AH, Marx D (2002) Reassigning hydrogen-bond centering in dense ice. Phys Rev Lett 89:145501.
10. Caracas R (2008) Dynamical instabilities of ice X. Phys Rev Lett 101:85502.
11. Benoit M, Bernasconi M, Focher P, Parrinello M (1996) New high-pressure phase of ice. Phys Rev Lett 76:2934-2936. (Pubitemid 126639035)
12. Militzer B, Wilson HF (2010) New phases of water ice predicted at megabar pressures. Phys Rev Lett 105:195701.
13. Maddox J (1988) Crystals from first principles. Nature 335:201 201.
14. Grochala W, Hoffmann R, Feng J, Ashcroft N (2007) The chemical imagination at work in very tight places. Angew Chem Int Edit 46:3620-3642. (Pubitemid 46981237)
15. Hartke B (1993) Global geometry optimization of clusters using genetic algorithms. J Phys Chem 97:9973-9976.
16. Johnston RL (2003) Evolving better nanoparticles: genetic algorithms for optimising cluster geometries. Dalton T 4193-4207.
17. Assadollahzadeh B, Bunker PR, Schwerdtfeger P (2008) The low lying isomers of the copper nonamer cluster, Cu9. Chem Phys Lett 451:262-269.
18. Oganov AR, Lyakhov AO, Valle M (2011) How evolutionary crystal structure prediction works-and why. Acc Chem Res 44:227-237.
19. Zurek E, Hoffmann R, Ashcroft NW, Oganov AR, Lyakhov AO (2009) A little bit of lithium does a lot for hydrogen. Proc Natl Acad Sci USA 106:17640-17643.
20. Lonie DC, Zurek E (2011) XtalOpt: An open-source evolutionary algorithm for crystal structure prediction. Comput Phys Commun 182:372-387.
21. Kresse G, Furthmüller J (1996) Efficient iterative schemes for fit ab initiog total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169-11186.
22. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient expansion made simple. Phys Rev Lett 77:3865-3868. (Pubitemid 126631804)
23. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953-17979.
24. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758-1775.
25. Hermann A, Schwerdtfeger P (2011) Blueshifting the onset of optical UV absorption for water under pressure. Phys Rev Lett 106:1-4.
26. McMahon J, Ceperley D (2011) Ground-state structures of atomic metallic hydrogen. Phys Rev Lett 106:165302.
27. Alfè D (2009) PHON: A program to calculate phonons using the small displacement method. Comput Phys Commun 180:2622-2633.
28. Silvestrelli PL, Parrinello M (1999) Water molecule dipole in the gas and in the liquid phase. Phys Rev Lett 82:3308.
29. Batista ER, Xantheas SS, Jónsson H (1998) Molecular multipole moments of water molecules in ice Ih. J Chem Phys 109:4546-4551. (Pubitemid 128678668)
30. Bader RFW (1994) Atoms in Molecules: A Quantum Theory (Oxford University Press, New York).
31. Tang W, Sanville E, Henkelman G (2009) A grid-based Bader analysis algorithm without lattice bias. J Phys-Cond Mat 21:084204.
32. Neaton JB, Ashcroft NW (1999) Pairing in dense lithium. Nature 400:141-144. (Pubitemid 29327537)
33. Frisch MJ, et al. (2004) (Gaussian, Inc., Wallingford, CT) Gaussian 09 Revision A.02.
34. Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories. J Chem Phys 98:1372-1377.
35. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab Initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 98:11623-11627.
36. Kendall RA, Dunning TH, Jr, Harrison RJ (1992) Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J Chem Phys 96:6796-6806.
37. Holzapfel WB (1972) On the symmetry of the hydrogen bonds in ice VII. J Chem Phys 56:712-715.
38. Gregoryanz E, Degtyareva O, Somayazulu M, Hemley R, Mao H-kwang (2005) Melting of dense sodium. Phys Rev Lett 94:1-4. (Pubitemid 41493061)
39. Guillaume CL, et al. (2011) Cold melting and solid structures of dense lithium. Nat Phys 7:211-214.
40. Rousseau B, Xie Y, Ma Y, Bergara A (2011) Exotic high pressure behavior of light alkali metals, lithium and sodium. Eur Phys J B 81:1-14.
41. Schwegler E, Galli G, Gygi F, Hood R (2001) Dissociation of water under pressure. Phys Rev Lett 87:265501.
42. Goldman N, Fried L, Kuo I-F, Mundy C (2005) Bonding in the superionic phase of water. Phys Rev Lett 94:217801.
43. Goncharov AF, et al. (2005) Dynamic ionization of water under extreme conditions. Phys Rev Lett 94:125508.
44. Wang Y, et al. (2011) High pressure partially ionic phase of water ice. Nat Commun 2:563-567.
45. McMahon J (2011) Ground-state structures of ice at high pressures from ab initio random structure searching. Phys Rev B 84:220104.
46. 2O ice predicted using an adaptive genetic algorithm. Phys Rev B 84:220105.