Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

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

Volumn 107, Issue 29, 2010, Pages 12799-12803

  Morales, Miguel A ^a   Pierleoni, Carlo ^b,c   Schwegler, Eric ^d   Ceperley, D M ^a,b  

^a University of Illinois at Urbana Champaign   (United States)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^c UNIVERSITY OF L'AQUILA   (Italy)

^d LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory; Melting; Phase transition; Plasma phase transition; Quantum Monte Carlo

Indexed keywords

HYDROGEN;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; ENERGY TRANSFER; MELTING POINT; MONTE CARLO METHOD; PHASE TRANSITION; PRESSURE MEASUREMENT; PRIORITY JOURNAL; TEMPERATURE DEPENDENCE;

EID: 77955603954     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1007309107     Document Type: Article

References (56)

1. Wigner E, Huntington HB (1935) On the possibility of a metallic modification of hydrogen. J Chem Phys 3:764-770.
2. Babaev E, Sudbo A, Ashcroft NW (2004) A superconductor to superfluid phase transition in liquid metallic hydrogen. Nature 431:666-668.
3. Johnson KA, Ashcroft NW (2000) Structure and bandgap closure in dense hydrogen. Nature 403:632-635.
4. Städele M, Martin RM (2000) Metallization of molecular hydrogen: Predictions from exact-exchange calculations. Phys Rev Lett 84:6070-6073.
5. Cudazzo P, et al. (2008) Ab initio description of high-temperature superconductivity in dense molecular hydrogen. Phys Rev Lett 100:257001.
6. Nellis WJ, et al. (1983) Equation-of-state data for molecular hydrogen and deuterium at shock pressures in the range 276 GPa (20760 kbar). J Chem Phys 79:1480-1486.
7. Collins GW, et al. (1998) Measurements of the equation of state of deuterium at the fliud insulator-metal transition. Science 281:1178-1181.
8. Collins GW, et al. (1998) Equation of state measurements of hydrogen isotopes on Nova. Phys Plasmas 5:1864-1869. (Pubitemid 128598002)
9. Hicks DG, et al. (2009) Laser-driven single shock compression of fluid deuterium from 45 to 220 GPa. Phys Rev B 79:014112.
10. Knudson MD, et al. (2001) Equation of State Measurements in Liquid Deuterium to 70 GPa. Phys Rev Lett 87:225501.
11. Knudson MD, et al. (2004) Principal Hugoniot, reverberating wave, and mechanical reshock measurements of liquid deuterium to 400 GPa using plate impact techniques. Phys Rev B 69:144209.
12. Boriskov GV, et al. (2005) Shock compression of liquid deuterium up to 109 GPa. Phys Rev B 71:092104.
13. Weir T, Mitchell AC, Nellis WJ (1996) Metallization of fluid molecular hydrogen at 140 GPa (1.4 Mbar). Phys Rev Lett 76:1860-1863.
14. Fortov VE, et al. (2003) Pressure-produced ionization of nonideal plasma in a megabar range of dynamic pressures. J Exp Theor Phys 97:259-278. (Pubitemid 37224077)
15. Fortov VE, et al. (2007) Phase transition in a strongly nonideal deuterium plasma generated by quasi-isentropical compression at megabar pressures. Phys Rev Lett 99:185001.
16. Saumon D, Chabrier G (1992) Fluid hydrogen at high density: Pressure ionization. Phys Rev A 46:2084-2100.
17. Ebeling W, Richert W (1985) Plasma phase transition in hydrogen. Phys Lett A 108:80-82.
18. Kitamura H, Ichimaru S (1998) Metal-insulator transitions in dense hydrogen: Equations of state, phase diagrams, and interpretation of shock-compression experiments. J Phys Soc Jpn 67:950-963. (Pubitemid 128094089)
19. Beule D, et al. (1999) Equation of state for hydrogen below 10,000 K: From the fluid to the plasma. Phys Rev B 59:14177-14181.
20. Chabrier G, Saumon D, Winisdoerffer C (2007) Hydrogen and helium at high density and astrophysical implications. Astrophys Space Sci 307:263-267.
21. Saumon D (2007) A new tabular EOS for hydrogen isotopes. AIP Conf Proc 955:101-104.
22. Lester WA, Jr, Mitas L, Hammond B (2009) Quantum Monte Carlo for atoms, molecules, and solids. Chem Phys Lett 478:1-10.
23. Scandolo S (2003) Liquidliquid phase transition in compressed hydrogen from firstprinciples simulations. Proc Natl Acad Sci USA 100:3051-3053.
24. Bonev SA, Militzer B, Galli G (2004) Ab initio simulations of dense liquid deuterium: Comparison with gas-gun shock-wave experiments. Phys Rev B 69:014101.
25. Vorberger J, Tamblyn I, Militzer B, Bonev SA (2007) Hydrogen-helium mixtures in the interiors of giant planets. Phys Rev B 75:024206.
26. Holst B, Redmer R, Desjarlais M (2008) Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. Phys Rev B 77:184201.
27. Tamblyn I, Bonev S (2010) Structure and phase boundaries of compressed liquid hydrogen. Phys Rev Lett 104:065702.
28. Datchi F, Loubeyre P, LeToullec R (2000) Extended and accurate determination of the melting curves of argon, helium, ice (H2O), and hydrogen (H2). Phys Rev B 61:6535-6546.
29. Gregoryanz E, et al. (2003) Raman spectroscopy of hot dense hydrogen. Phys Rev Lett 90:175701.
30. Deemyad S, Silvera IF (2008) Melting line of hydrogen at high pressures. Phys Rev Lett 100:155701. (Pubitemid 351549492)
31. Emerets MI, Trojan IA (2009) Evidence of maximum in the melting curve of hydrogen at megabar pressures. JETP Lett 89:174-179.
32. Bonev SA, Schwegler E, Ogitsu T, Galli G (2004) A quantum fluid of metallic hydrogen suggested by first-principles calculations. Nature 431:669-672. (Pubitemid 39382609)
33. Kechin VV (2001) Melting curve equations at high pressure. Phys Rev B 65:052102.
34. Mazin II, Hemley RJ, Goncharov AF, Hanfland M, Mao H (1997) Quantum and classical orientational ordering in solid hydrogen. Phys Rev Lett 78:1066-1069. (Pubitemid 127648102)
35. Delaney KT, Pierleoni C, Ceperley DM (2006) Quantum Monte Carlo simulation of the high-pressure molecular-atomic crossover in fluid hydrogen. Phys Rev Lett 97:235702. (Pubitemid 44879217)
36. Fortney JJ, Baraffe I, Militzer B (2009) Giant Planet Interior Structure and Thermal Evolution arXiv:0911.3154v1 [astro-ph.EP].
37. Ceperley DM, Dewing M (1999) The penalty method for random walks with uncertain energies. J Chem Phys 110:9812-9820.
38. Pierleoni C, Ceperley DM (2006) The coupled-electron-ion Monte Carlo method. in Computer simulations in condensed matter systems: From materials to chemical biology. Lect Notes Phys, eds M Ferrario, G Ciccotti, and K Binder 703 (Springer-Berlin, Heidelberg), pp 641-683.
39. Pierleoni C, Delaney KT, Morales MA, Ceperley DM, Holzmann M (2008) Trial wave functions for high pressure metallic hydrogen. Comput Phys Commun 179:89-97.
40. Morales MA, Pierleoni C, Ceperley DM (2010) Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations. Phys Rev E 81:021202.
41. Loubeyre P, Occelli F, LeToullec R (2002) Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen. Nature 416:613-617. (Pubitemid 34406757)
42. Perdew J, Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23:5048-5079.
43. Lin F, et al. (2009) Electrical conductivity of high-pressure liquid hydrogen by quantum Monte Carlo methods. Phys Rev Lett 103:256401.
44. Tamblyn I, Bonev S (2010) A note on the metallization of compressed liquid hydrogen. J Chem Phys 132:134503.
45. Morales MA, et al. (2009) Phase separation in hydrogen-helium mixtures at Mbar pressures. Proc Natl Acad Sci USA 106:1324-1329.
46. Frenkel D, Smit B (2002) Understanding Molecular Simulation: From Algorithms to Applications (Academic, London).
47. Attaccalite C, Sorella S (2008) Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation. Phys Rev Lett 100:114501. (Pubitemid 351415953)
48. Holzmann M, Ceperley DM, Pierleoni C, Esler K (2003) Backflow correlations for the electron gas and metallic hydrogen. Phys Rev E 68:046707.
49. CPMD V3.13 Copyright IBM Corp. 1990-2008, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001 http://www.cpmd.org/.
50. Martyna G, Klein M, Tuckerman M (1992) Nosé-Hoover chains: The canonical ensemble via continuous dynamics. J Chem Phys 97:2635-2643.
51. Kubo R (1957) Statistical-mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems. J Phys Soc Jpn 12:570-586.
52. Hemley RJ, Mao H (1989) Isotope effects in dense solid hydrogen: Phase transition in deuterium at 190 ± 20 GPa. Phys Rev Lett 63:1393-1395.
53. Lorenzana HE, Silvera IF, Goettel KA (1990) Orientational phase transitions in hydrogen at megabar pressures. Phys Rev Lett 64:1939-1942.
54. Hanfland M, Hemley RJ, Mao H (1993) Novel infrared vibron absorption in solid hydrogen at megabar pressures. Phys Rev Lett 70:3760-3763.
55. Goncharenko I, Loubeyre P (2005) Neutron and X-ray diffraction study of the broken symmetry phase transition in solid deuterium. Nature 435:1206-1209. (Pubitemid 40943081)
56. Pickard CJ, Needs RJ (2007) Structure of phase III of solid hydrogen. Nat Phys 3:473-476.