Dario Alfè

Dario Alfé received his Laurea degree in physics in 1993 from the University of Trieste, his M.S. degree in condensed matter physics in 1995, and his Ph.D. degree in 1997, both from the International School for Advanced Studies (SISSA) in Trieste, Italy. Then, he served as a Postdoctoral Fellow at the University of Keele, Staffordshire, UK, and in 1998 as a Research Fellow at University College London, UK. In 2000, he was awarded a Royal Society University Fellowship, which he resigned in 2006 to take up a European Young Investigator Award (EURYI) in 2005. From 2003 to 2006, he was a Reader in physics at the Department of Earth Sciences and the Department of Physics and Astronomy at UCL, and since 2006 he has been a Professor of physics at the Department of Earth Sciences, the Department of Physics and Astronomy at UCL, the Materials Simulation Laboratory, and Lonodn Centre for Nanotechnology. He received a Doornbos Memorial Prize in 2002, a Philip Leverhulme Prize in 2002, and the Engineering and Physical Sciences Research Council (EPSCR) High Performance Computing (HPC) Prize in 2005. His main research interests are in the area of first-principle calculations, applied to a number of subjects including the high-pressure and high-temperature properties of materials (Earth's core conditions) and surface science problems such as adsorption and desorption of molecules from surfaces, and the physics of metal hydrides.

Biography Updated on 15 May 2008

Personal Home Page

http://chianti.geol.ucl.ac.uk/~dario/

Articles in Scholarly Journals [Incomplete List]

  1. Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl
    Journal of Applied Physics, vol. 103, no. 2, p. 023510, 2008
  2. Ab initio melting curve of molybdenum by the phase coexistence method
    The Journal of Chemical Physics, vol. 126, no. 19, p. 194502, 2007
  3. Melting curve of tantalum from first principles
    Physical Review B, vol. 75, no. 21, 2007
  4. Pressure-induced amorphization of CuFeS_{2} studied by ^{57}Fe nuclear resonant inelastic scattering
    Physical Review B, vol. 76, no. 13, 2007
  5. First-principles modelling of Earth and planetary materials at high pressures and temperatures
    Reports on Progress in Physics, vol. 69, no. 8, pp. 2365–2441, 2006
  6. The energetics of oxide surfaces by quantum Monte Carlo
    Journal of Physics: Condensed Matter, vol. 18, no. 35, pp. L435–L440, 2006
  7. Absolute rate of thermal desorption from first-principles simulation
    Journal of Physics: Condensed Matter, vol. 18, no. 37, pp. L451–L457, 2006
  8. Ab initio study of the phase separation of argon in molten iron at high pressures
    Geophysical Research Letters, vol. 33, no. 6, 2006
  9. Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride
    Physical Chemistry Chemical Physics, vol. 8, no. 44, p. 5178, 2006
  10. Elasticity of CaSiO3 perovskite at high pressure and high temperature
    Physics of The Earth and Planetary Interiors, vol. 155, no. 3-4, pp. 249–259, 2006
  11. Phase stability of CaSiO3 perovskite at high pressure and temperature: Insights from ab initio molecular dynamics
    Physics of The Earth and Planetary Interiors, vol. 155, no. 3-4, pp. 260–268, 2006
  12. Elasticity of Mg2SiO4 ringwoodite at mantle conditions
    Physics of The Earth and Planetary Interiors, vol. 157, no. 3-4, pp. 181–187, 2006
  13. The axial ratio of hcp iron at the conditions of the Earth’s inner core
    Physics of The Earth and Planetary Interiors, vol. 152, no. 1-2, pp. 67–77, 2005
  14. A new belt-type apparatus for neutron-based rheological measurements at gigapascal pressures
    International Journal of High Pressure Research, vol. 25, no. 2, pp. 107–118, 2005
  15. Ab-initio simulations of magnetic iron sulphides
    Molecular Simulation, vol. 31, no. 5, pp. 379–384, 2005
  16. Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
    Physical Review B, vol. 71, no. 22, 2005
  17. Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
    Physical Review B, vol. 72, no. 1, 2005
  18. Melting Curve of MgO from First-Principles Simulations
    Physical Review Letters, vol. 94, no. 23, 2005
  19. Spin-Flop Ordering from Frustrated Ferro- and Antiferromagnetic Interactions: A Combined Theoretical and Experimental Study of a Mn/Fe(100) Monolayer
    Physical Review Letters, vol. 95, no. 11, 2005
  20. Gross thermodynamics of two-component core convection
    Geophysical Journal International, vol. 157, no. 3, pp. 1407–1414, 2004
  21. Phonon Density of States and Compression Behavior in Iron Sulfide under Pressure
    Physical Review Letters, vol. 93, no. 19, 2004
  22. An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs
    Mineralogical Magazine, vol. 68, no. 5, pp. 813–817, 2004
  23. Melting curve of materials: theory versus experiments
    Journal of Physics: Condensed Matter, vol. 16, no. 14, pp. S973–S982, 2004
  24. Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals
    Journal of Physics: Condensed Matter, vol. 16, no. 25, pp. L305–L311, 2004
  25. Efficient localized basis set for quantum Monte Carlo calculations on condensed matter
    Physical Review B, vol. 70, no. 16, 2004
  26. Diamond and ß-tin structures of Si studied with quantum Monte Carlo calculations
    Physical Review B, vol. 70, no. 21, 2004
  27. Ab initio melting curve of copper by the phase coexistence approach
    The Journal of Chemical Physics, vol. 120, no. 6, p. 2872, 2004
  28. The melting curve of iron from quantum mechanics calculations
    Journal of Physics and Chemistry of Solids, vol. 65, no. 8-9, pp. 1573–1580, 2004
  29. The properties of iron under core conditions from first principles calculations
    Physics of The Earth and Planetary Interiors, vol. 140, no. 1-3, pp. 101–125, 2003
  30. The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core
    Physics of The Earth and Planetary Interiors, vol. 139, no. 3-4, pp. 243–253, 2003
  31. Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core
    Nature, vol. 424, no. 6948, Article ID nature01829, 3 pages, 2003
  32. Can the Earth's dynamo run on heat alone?
    Geophysical Journal International, vol. 155, no. 2, pp. 609–622, 2003
  33. First-principles simulations of direct coexistence of solid and liquid aluminum
    Physical Review B, vol. 68, no. 6, 2003
  34. Exchange-correlation energy and the phase diagram of Si
    Physical Review B, vol. 68, no. 20, 2003
  35. Thermodynamics from first principles: temperature and composition of the Earth's core
    Mineralogical Magazine, vol. 67, no. 1, pp. 113–123, 2003
  36. Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
    Physical Review B, vol. 65, no. 16, 2002
  37. Ab initio melting curve of the fcc phase of aluminum
    Physical Review B, vol. 65, no. 21, 2002
  38. The ab initio simulation of the Earth's core
    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 360, no. 1795, pp. 1227–1244, 2002
  39. Complementary approaches to the ab initio calculation of melting properties
    The Journal of Chemical Physics, vol. 116, no. 14, p. 6170, 2002
  40. Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth’s core
    The Journal of Chemical Physics, vol. 116, no. 16, p. 7127, 2002
  41. Phonon Spectroscopy of Oriented hcp Iron
    International Journal of High Pressure Research, vol. 22, no. 2, pp. 501–506, 2002
  42. Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
    Earth and Planetary Science Letters, vol. 195, no. 1-2, pp. 91–98, 2002
  43. Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
    Physical Review B, vol. 64, no. 4, 2001
  44. Phonon Density of States of Iron up to 153 Gigapascals
    Science, vol. 292, no. 5518, pp. 914–916, 2001
  45. Structure and dynamics of liquid iron under Earth’s core conditions
    Physical Review B, vol. 61, no. 1, pp. 132–142, 2000
  46. Journal of Physics: Condensed Matter, vol. 12, no. 24, pp. 5109–5119, 2000
  47. First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions
    Physics of The Earth and Planetary Interiors, vol. 120, no. 1-2, pp. 145–152, 2000
  48. Ab initio free energy calculations on the polymorphs of iron at core conditions
    Physics of The Earth and Planetary Interiors, vol. 117, no. 1-4, pp. 123–137, 2000
  49. Recent developments in ab initio thermodynamics
    International Journal of Quantum Chemistry, vol. 77, no. 5, pp. 871–879, 2000
  50. Constraints on the composition of the Earth's core from ab initio calculations
    Nature, vol. 405, no. 6783, Article ID 35012056, 3 pages, 2000
  51. Thermodynamic Stability of Fe/O Solid Solution at Inner-Core Conditions
    Geophysical Research Letters, vol. 27, no. 16, pp. 2417–2420, 2000
  52. Nature, vol. 401, no. 6752, pp. 462–464, 1999
  53. Ab initio molecular dynamics, a simple algorithm for charge extrapolation
    Computer Physics Communications, vol. 118, no. 1, pp. 31–33, 1999
  54. The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions
    Surface Science, vol. 437, no. 1-2, pp. 18–28, 1999
  55. The Structure of Iron Under the Conditions of the Earth's Inner Core
    Geophysical Research Letters, vol. 26, no. 9, pp. 1231–1234, 1999
  56. Oxygen in the Earth's core: a first-principles study
    Physics of The Earth and Planetary Interiors, vol. 110, no. 3-4, pp. 191–210, 1999
  57. Transport coefficients of liquids from first principles
    Journal of Non-Crystalline Solids, vol. 250-252, pp. 82–90, 1999
  58. The reconstruction of Rh(001) upon oxygen adsorption
    Surface Science, vol. 410, no. 2-3, pp. 151–157, 1998
  59. Nature, vol. 392, no. 6678, pp. 805–807, 1998
  60. First-principles simulations of liquid Fe-S under Earth’s core conditions
    Physical Review B, vol. 58, no. 13, pp. 8248–8256, 1998
  61. First-Principles Calculation of Transport Coefficients
    Physical Review Letters, vol. 81, no. 23, pp. 5161–5164, 1998
  62. Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH
    Physical Review Letters, vol. 78, no. 26, pp. 4958–4961, 1997
  63. The structure and phase stability of CO adsorbates on Rh(110)
    Surface Science, vol. 382, no. 1-3, pp. L666–L671, 1997