Quantum simulation of thermally-driven phase transition and oxygen K-edge X-ray absorption of high-pressure ice

Scientific Reports

Volumn 3, Issue , 2013, Pages

  Kang, Dongdong ^a   Dai, Jiayu ^a   Sun, Huayang ^a   Hou, Yong ^a   Yuan, Jianmin ^a  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ICE; OXYGEN;

ARTICLE; CHEMISTRY; HYDROGEN BOND; PHASE TRANSITION; PHOTON ABSORPTIOMETRY; PRESSURE; QUANTUM THEORY; THERMODYNAMICS;

ABSORPTIOMETRY, PHOTON; HYDROGEN BONDING; ICE; OXYGEN; PHASE TRANSITION; PRESSURE; QUANTUM THEORY; THERMODYNAMICS;

EID: 84888231471     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep03272     Document Type: Article

References (46)

1. Huang, Y. et al. Size, separation, structural order, and mass density of molecules packing in water and ice. Sci. Rep. 3, 3005; DOI:10.1038/srep03005 (2013).
2. Huang, Y. et al. Hydrogen bond asymmetric local potentials in compressed ice. J. Phys. Chem. B DOI:10.1021/jp407836n (2013).
3. Guillot, T. Interiors of giant planets inside and outside the solar system. Science 286, 72-77 (1999). (Pubitemid 29484477)
4. Lissauer, J. J. Extrasolar planets. Nature 419, 355-358 (2002).
5. Malenkov, G. Liquid water and ices: Understanding the structure and physical properties. J. Phys.: Condens. Matter 21, 283101 (2009).
6. Salzmann, C. G., Radaelli, P. G., Mayer, E. & Finney, J. L. Ice XV: A new thermodynamically stable phase of ice. Phys. Rev. Lett. 103, 105701 (2009).
7. Wang, Y. et al. High pressure partially ionic phase of water ice. Nat. Commun. 2, 563-567 (2011).
8. McMahon, J. M. Ground-state structures of ice at high pressures from ab initio random structure searching. Phys. Rev. B 84, 220104(R) (2011).
9. Ji, M., Umemoto, K., Wang, C.-Z., Ho, K.-M. & Wentzcovitch, R. M. Ultrahighpressure phases of H2O ice predicted using an adaptive genetic algorithm. Phys. Rev. B 84, 220105(R) (2011).
10. Kuo, J.-L. & Klein, M. L. Structure of Ice-VII and Ice-VIII: A quantummechanical study. J. Phys. Chem. B 108, 19634-19639 (2004). (Pubitemid 40079458)
11. Holzapfel, W. B. On the symmetry of hydrogen bonds in ice VII. J. Chem. Phys. 56, 712-715 (1972).
12. Pruzan, Ph., Chervin, J. C. & Canny, B. Stability domain of the ice VIII protonordered phase at very high pressure and low temperature. J. Chem. Phys. 99, 9842-9846 (1993).
13. Song, M., Yamawaki, H., Fujihisa, H., Sakashita, M. & Aoki, K. Infrared investigation on ice VIII and the phase diagram of dense ices. Phys. Rev. B 68, 014106 (2003).
14. Sugimura, E. et al. Compression of H2O ice to 126 GPa and implications for hydrogen-bond symmetrization: Synchrotron X-ray diffraction measurements and density-functional calculations. Phys. Rev. B 77, 214103 (2008).
15. Umemoto, K.,Wentzcovitch, R. M., de Gironcoli, S. & Baroni, S. Order-disorder phase boundary between ice VII and VIII obtained by first principles. Chem. Phys. Lett. 499, 236-240 (2010).
16. Morrone, J. A. & Car, R. Nuclear quantum effects in water. Phys. Rev. Lett. 101, 017801 (2008).
17. Marx, D., Tuckerman, M. E.,Hutter, J.&Parrinello, M. The nature of the hydrated excess proton in water. Nature 397, 601-604 (1999).
18. Morrone, J. A., Lin, L. & Car, R. Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space. J. Chem. Phys. 130, 204511 (2009).
19. Benoit, M., Marx, D. & Parrinello, M. Tunneling and zero-point motion in highpressure ice. Nature 392, 258-261 (1998). (Pubitemid 28155093)
20. Benoit, M., Romero, A. H. & Marx, D. Reassigning hydrogen-bond centering in dense ice. Phys. Rev. Lett. 89, 145501 (2002).
21. Kang, D. et al. Revealing the Complex Transport Behaviors in Warm Dense Hydrogen by Including Nuclear Quantum Effects. arXiv:1304.0953 (2013).
22. Li, X.-Z., Probert, M. I. J., Alavi, A. & Michaelides, A. Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces. Phys. Rev. Lett. 104, 066102 (2010).
23. Li, X.-Z., Walker, B. & Michaelides, A. Quantum nature of the hydrogen bond. Proc. Natl. Acad. Sci. U.S.A. 108, 6369-6373 (2011).
24. Tanaka, I. & Mizoguchi, T. First-principles calculations of X-ray absorption near edge structure and energy loss near edge structure: present and future. J. Phys.: Condens. Matter 21, 104201 (2009).
25. Zeng, J. & Yuan, J. Detailed-term-accounting approximation calculations of the radiative opacity of aluminum plasmas: A systematic study. Phys. Rev. E 66, 016401 (2002).
26. Heteyi, B.,DeAngelis, F., Giannozzi, P.& Car, R. Calculation of near-edge X-rayabsorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water. J. Chem. Phys. 120, 8632-8637 (2004).
27. Chen, W., Wu, X. & Car, R. X-ray absorption signatures of the molecular environment in water and ice. Phys. Rev. Lett. 105, 017802 (2010).
28. Zhang, J., Xiao, Z.-R. & Kuo, J.-L. Calculation of near K edge X-ray absorption spectra and hydrogen bond network in ice XIII under compression. J. Chem. Phys. 132, 184506 (2010).
29. Vinson, J., Kas, J. J., Vila, F. D., Rehr, J. J. & Shirley, E. L. Theoretical optical and xray spectra of liquid and solid H2O. Phys. Rev. B 85, 045101 (2012).
30. Kong, L., Wu, X.&Car, R. Roles of quantum nuclei and inhomogeneous screening in the X-ray absorption spectra of water and ice. Phys. Rev. B 86, 134203 (2012).
31. Marx, D. & Parrinello, M. Ab initio path integral molecular dynamics: Basic ideas. J. Chem. Phys. 104, 4077-4082 (1996). (Pubitemid 126717245)
32. Goncharov, A. F., Struzhkin, V. V., Mao, H.-K. & Hemley, R. J. Raman spectroscopy of dense H2O and the transition to symmetric hydrogen bonds. Phys. Rev. Lett. 83, 1998-2001 (1999). (Pubitemid 129675758)
33. Aoki, K., Yamawaki, H., Sakashita, M. & Fujihisa, H. Infrared absorption study of the hydrogen-bond symmetrization in ice to 110 GPa. Phys. Rev. B 54, 15673-15677 (1996).
34. Struzhkin, V. V., Goncharov, A. F., Hemley, R. J. & Mao, H.-K. Cascading Fermi resonances and the soft mode in dense ice. Phys. Rev. Lett. 78, 4446-4449 (1997).
35. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996). (Pubitemid 126631804)
36. Heyd, J., Scuseria, G. E. & Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207-8215 (2003).
37. Pylkkaen, T. et al. Role of non-hydrogen-bonded molecules in the oxygen Kedge spectrum of ice. J. Phys. Chem. B 114, 3804-3808 (2010).
38. Cannuccia, E. & Marini, A. Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene. Phys. Rev. Lett. 107, 255501 (2011).
39. Hou, Y., Jin, F. & Yuan, J. Influence of the electronic energy level broadening on the ionization of atoms in hot and dense plasmas: An average atom model demonstration. Phys. Plasmas 13, 093301 (2006).
40. Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Corso, A. D., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A. P., Smogunov, A., Umari, P. & Wentzcovitch, R. M. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009).
41. Grimme, S. Semiempirical GGA-type density functional constructed with a longrange dispersion correction. J. Comput. Chem. 27, 1787-1799 (2006). (Pubitemid 44672561)
42. Kune, T. D., Krack, M., Mohamed, F. R. & Parrienllo, M. Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. Phys. Rev. Lett. 98, 066401 (2007).
43. Dai, J., Hou, Y. & Yuan, J. Unified first principles description from warm dense matter to ideal ionized gas plasma: Electron-ion collisions induced friction. Phys. Rev. Lett. 104, 245001 (2010).
44. Dai, J., Kang, D., Zhao, Z.,Wu, Y. & Yuan, J. Dynamic ionic clusters with flowing electron bubbles from warm to hot dense iron along the Hugoniot curve. Phys. Rev. Lett. 109, 175701 (2012).
45. Schwartz, C. P., Uejio, J. S., Saykally, R. J. & Prendergast, D. On the importance of nuclear quantum motions in near edge X-ray absorption fine structure spectroscopy of molecules. J. Chem. Phys. 130, 184109 (2009).
46. Gougoussis, C., Calandra, M., Seitsonen, A. P. & Mauri, F. First-principles calculations of X-ray absorption in a scheme based on ultrasoft pseudopotentials: From a-quartz to high-Tc compounds. Phys. Rev. B 80, 075102 (2009).