To appear
141. D. Alfè, A. Bartok, G. Csanyi and M. J. Gillan, "Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water", The Journal of Chemical Physics, accepted.
2013
140. D. Gubbins, D. Alfè, and C. Davies, "Compositional instability of earth's solid inner core", Geophysical Research Letters, 40, 1084-1088 (2013).
139. E. R. Hernandez, D. Alfè, J. P. Brodholt, "The incorporation of water into lower-mantle perovskites: a first-principles computational study", Earth and Planetary Science Letters 364, 37-43 (2013).
138. M. Pozzo, C. Davies, D. Gubbins, and D. Alfè, "Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions", Physical Review B 87, 014110 (2013).
137. S. Taioli, G. Garberoglio, S. Simonucci, S. a Beccara, L. Aversa, M. Nardi, R. Verucchi, S. Iannotta, M. Dapor, and D. Alfè, "Non-adiabatic ab-initio molecular dynamics of Supersonic Beam epitaxy of Silicon Carbide at room temperature", Journal of Chemical Physics 138, 044701 (2013).
2012
136. A. Tkatchenko, D. Alfè, K. Kwang "First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects", Journal of Chemical Theory and Computation 8, 4317 (2012).
135. E. Miniussi, E. R. Hernandez, M. Pozzo, A. Baraldi, E. Vesselli, G. Comelli, S. Lizzit, and D. Alfè, "Non Local Effects on Oxygen--Induced Surface Core Level Shifts of Re(0001)", The Journal of Physical Chemistry C 116, 23297-23307 (2012).
134. R. Verucchi, L. Aversa, M. V. Nardi, S. Taioli, S. a Beccara, D. Alfè, L. Nasi, F. Rossi, G. Salviati, S. Iannotta, "Epitaxy of nanocrystalline Silicon Carbide on Si(111) at Room Temperature", Journal of the American Chemical Society 134, 174000-174003 (2012).
133. S. Ulstrup, M. Bianchi, R. Hatch, D. Guan, A. Baraldi, D. Alfè, L. Hornekaer and P. Hofmann, "High-temperature behaviour of supported graphene: electron-phonon coupling and substrate-induced doping", Physical Review B (Rapids) 86, 161402 (2012).
132. A. Droghetti, D. Alfè, and S. Sanvito, "Assessment of density functional theory for iron(II) molecules across the spin-crossover transition", Journal of Chemical Physics 137, 124303 (2012). (Copyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
131. M. J. Gillan, F. R. Manby, M. D. Towler and D. Alfè, "Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters", Journal of Chemical Physics 136, 244105 (2012). (Copyright (2012) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
130. O. Karaltis, D. Alfè, M. J. Gillan and K. D. Jordan, "Adsorption of a Water Molecule on MgO (100) Surface as Described by Cluster and Slab Models", Physical Chemistry Chemical Physics 14, 7846-7853 (2012).
129. A. Cavallin, M. Pozzo, C. Africh, A. Baraldi, E. Vesselli, C. Dri, G. Comelli, R. Larciprete, P. Lacovig, S. Lizzit, and D. Alfè, "Local Electronic Structure and Density of Edge and Facet Atoms at Rh Nanoclusters Self-Assembled on a Graphene Template", ACSNano 6, 3034-3043 (2012).
128. M. Pozzo, C. Davies, D. Gubbins, and D. Alfè, "Thermal and electrical conductivity of iron at Earth's core conditions", Nature 485, 355-358 (2012).
127. F. Luo, L-C. Cai, F-Q. Jing,and D. Alfè, "Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium", Journal of Applied Physics 111, 053503 1-10 (2012).
126. C. Cazorla, D. Alfè, and M. J. Gillan, "Constraints on the phase diagram of molybdenum from first-principles free-energy calculations", Physical Review B 85, 064113 1-13 (2012).
125. D. Alfè, M. Pozzo, and M. P. Desjarlais, "Lattice electrical resistivity of magnetic bcc iron from first-principles calculations", Physical Review B 85, 024102 1-5 (2012).
(See also: News & Views. )
2011
124. L. Li, D. J. Weidner, J. Brodholt, D. Alfè, "Prospecting for water in the transition zone: d ln(Vs)/d ln(Vp)", Physics of the Earth and Planetary interiors 189, 117-120 (2011).
123. R. Zamann, D. Alfè, C. G. Salzmann, J. Klimes, A. Michaelides and B. Slater, "Proton ordering in cubic ice and hexagonal ice; a potential new ice phase - XIc", Physical Chemistry Chemical Physics 13, 19788-19795 (2011).
122. B. Santra, J. Klimes, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car and M. Scheffler, "Hydrogen bonds and van der Waals forces in ice at ambient and high pressure", Physical Review Letters 107, 185701 1-5 (2011).
121. M. Pozzo and D. Alfè, "Dehydrogenation of pure and Ti doped Na3AlH6 surfaces from first principles calculations", International Journal of Hydrogen Energy 36, 15632-15641 (2011).
120. L. G. Wang, A. van de Walle and D. Alfè, "Melting temperature of tungsten from two ab initio approaches", Physical Review B 84, 092102 (2011).
119. C. Cazorla, D. Alfè and M. J. Gillan, "A simple tight-binding model for the study of 4d transition metals under pressure", Computational Material Science 50, 2732-2735 (2011).
118. M. Pozzo, M. P. Desjarlais and D. Alfè, "Electrical and thermal conductivity of liquid sodium from first-principles calculations", Physical Review B 84, 054203 1-7 (2011).
117. D. Alfè, C. Cazorla and M. J. Gillan, "The kinetics of homogeneous melting beyond the limit of superheating ", Journal of Chemical Physics 135, 024102 (2011). (Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
116. J. Ma, A. Michaelides, D. Alfè, L. Schimka, G. Kresse, E. Wang, "Adsorption and diffusion of water on graphene from first principles", Physical Review B 84, 033402 1-4 (2011).
115. E. Miniussi, M. Pozzo, A. Baraldi, E. Vesselli, R. R. Zhan, G. Comelli, T. O. Mentes, M. A. Nino, A. Locatelli, S. Lizzit, and D. Alfè, "Thermal stability of corrugated epitaxial graphene grown on Re(0001)", Physical Review Letters 106, 216101 1-4 (2011).
114. D. Haberer, L. Petaccia, M. Farjam, S. Taioli, S. A. Jafari, A. Nefedov, W. Zhang, L. Calliari, G. Scarduelli, B. Dora, D. V. Vyalikh, T. Pichler, Ch. Woll, D. Alfè, S. Simonucci, M. S. Dresselhaus, M. Knupfer, B. Buchner, and A. Gruneis, "Direct observation of a dispersionless impurity band in hydrogenated graphene", Physical Review B 83, 164433 1-6 (2011).
113. Z-L. Liu, J-H. Yang, L-C. Cai, F-Q. Jing,and D. Alfè, "Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study", Physical Review B 83, 144113 1-9 (2011).
112. L. Li, D. J. Weidner, J. Brodholt, D. Alfè, D. Price, "Ab initio molecular dynamics simulation on the elasticity of Mg3Al2Si3O12 pyrope", Journal of Earth Science 22, 169-175 (2011).
111. J. Ma, A. Michaelides, and D. Alfè, "Binding of hydrogen on benzene, coronene and graphene from quantum Monte Carlo calculations", Journal of Chemical Physics 134, 134701 1-6 (2011). (Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
110. M. Pozzo, D. Alfè, P. Lacovig, P. Hofmann, S. Lizzit, and A. Baraldi, "Thermal expansion of supported and free-standing graphene", Physical Review Letters 106, 135501 1-4 (2011).
2010
109. S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alfè, N. L. Allan, F. R. Manby and M.J. Gillan, "Bulk and surface energetics of a lithium hydride crystal: Benchmarks from quantum Monte Carlo and quantum chemistry", Physical Review B 82, 165431 1-10 (2010).
108. D. Alfè and M.J. Gillan, "Ab initio statistical mechanics of surface adsorption and desorption: II. Nuclear quantum effects", Journal of Chemical Physics 133, 044103 1-9 (2010). (Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
107. D. Alfè, "Iron at Earth's Core Conditions from First Principles Calculations", Book Series: Reviews in Mineralogy & Geochemistry 107,337-354 (2010).
106. Cui-E Hu, Zhao-Yi Zeng, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai, and D. Alfè, "Theoretical investigation of the high pressure structure, lattice dynamics, phase transition and thermal equation of state of titanium metal", Journal of Applied Physics 107, 093509 (2010).
105. E. R. Hernandez, A. Rodriguez-Prieto, A. Bergara and D. Alfè, "First principles simulations of lithium melting: Stability of the bcc phase close to melting", Physical Review Letters 104, 185701 1-4 (2010).
104. E. Golfetto, A. Baraldi, M. Pozzo, D. Alfè, A. Sala, P. Lacovig, E. Vesselli, G. Comelli, R. Rosei, S. Lizzit, "Determining the Chemical Reactivity Trends of Pd/Ru(0001) Pseudomorphic Overlayers: Core Level Shift Measurements and DFT Calculations", The Journal of Physics Chemistry 114, 436-441 (2010).
103. A. Cote, L. Vocadlo, D. Dobson, D. Alfè, J. P. Brodholt, "Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core", Physics of the Earth and Planetary Interiors 178, 2-7 (2010).
2009
102. L. Li, J. P. Brodholt, D. Alfè, "Structure and elasticity of hydrous ringwoodite: A first principle investigation", Physics of the Earth and Planetary Interiors 177, 103-115 (2009).
101. P. Lacovig, M. Pozzo, D. Alfè, P. Vilmercati, A. Baraldi, and S. Lizzit, "Growth of dome-shaped carbon nanoislands on Ir(111): the intermediate between carbidic clusters and quasi free-standing graphene", Physical Review Letters 103, 166101 1-4 (2009). (Editor's suggestion); J. O. Sofo and R. D. Diehl, "Geodesic carbon nanodomes", Viewpoint article, Physics 2, 84 (2009).
100. S. J. Nolan, M. J. Gillan, D. Alfè, N. L. Allan and F. R. Manby, "Calculation of properties of crystalline lithium hydride using correlated wavefunction theory", Physical Review B 80, 165109 1-7 (2009).
99. E. Sola, and D. Alfè, "Melting of iron under Earth's core conditions from quantum Monte Carlo free energy calculations", Physical Review Letters 103, 078501 1-4 (2009).
98. J. Ma, D. Alfè, A. Michaelides and E. G. Wang, "Stone-Wales defects in graphene and other planar sp2-bonded materials", Physical Review B 80, 033407 1-4 (2009).
97. C. Cazorla, D. Alfè, and M. J. Gillan, "Melting properties of a simple tight-binding model of transition metals: I. The region of half-filled d-band", Journal of Chemical Physics 130, 174707 1-10 (2009).(Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
96. J. Ma, D. Alfè, A. Michaelides and E. G. Wang, "The water-benzene interaction: insight from electronic structure theories", Journal of Chemical Physics 130, 154303 (2009). (Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
95. D. Alfè, "PHON: A program to calculate phonons using the small displacement method", Computer Physics Communication 180, 2622-2633 (2009).
94. L. Li, D. J. Weidner, J. P. Brodholt, D. Alfè, G. D. Price, "Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions", Physics of the Earth and Planetary Interiors 173, 115-120 (2009).
93. S. Binnie, E. Sola, D. Alfè and M. J. Gillan, "Benchmarking DFT surface energies with Quantum Monte Carlo", Molecular Simulation 35, 609-612 (2009) doi: 10.1080/08927020802635145.
92. D. Alfè, "Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations", Physical Review B (Rapids) 79, 060101(R) 1-4 (2009). (Editor's suggestion)
91. M. Pozzo and D. Alfè, "Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces", International Journal of Hydrogen Energy 34, 1922-1930 (2009).
90. M. Pozzo and D. Alfè, "The role of steps on the dissociation of H2 on Mg(0001)", Journal of Physics: Condensed Matter 21, 095004 1-4 (2009).
89. E. Sola, J.P. Brodholt and D. Alfè, "Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations", Physical Review B 79, 024107 1-6 (2009).
88. X. F. Li, G. Ji, F. Zhao, X.R. Chen, and D. Alfè, "First-principles calculations of elastic and electronic properties of NbB$_2$ under pressure", Journal of Physics: Condensed Matter 21, 025505 1-7 (2009).
2008
87. C. Cazorla, S. Binnie, D. Alfè, and M. J. Gillan, "Effect of the exchange-correlation energy and temperature on the generalised phase diagram of the 4d transition metals", High Pressure Research 28, 449-453 (2008).
86. M. Pozzo and D. Alfè, "Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations", Physical Review B 78, 245313 1-5 (2008).
85. S. Khakshouri, D. Alfè, and D. M. Duffy, "Development of an electron-temperature dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation", Physical Review B 78, 224304 1-11 (2008).
84. L. Vocadlo, I. G. Wood, M. J. Gillan, J. Brodholt, D. P. Dobson, G. D. Price and D. Alfè, "The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain", Physics of the Earth and Planetary Interiors 170, 52-59 (2008).
83. Yan-Jun Hao, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai, Qiang Wu, and D. Alfè, "Ab initio calculations of the thermodynamics and phase diagram of zirconium", Physical Review B 78, 134101 1-4 (2008).
82. C. Cazorla, D. Alfè, and M. J. Gillan, "Comment on ``Molybdenum at high pressure and temperature: Melting from another solid phase''", Physical Review Letters 101, 049601 (2008).
81. S. Taioli, C. Cazorla, M. J. Gillan and D. Alfè, "Ab initio melting curve and principal Hugoniot of tantalum", Journal of Physics: Conference Series 121, 012010 1-8 (2008).
80. C. Cazorla, M. J. Gillan, S. Taioli and D. Alfè, "Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio calculations", Journal of Physics: Conference Series 121, 012009 1-8 (2008).
79. M. J. Gillan, D. Alfè, S. de Gironcoli and F. R. Manby "High precision calculation of Hartree-Fock energy of crystals", Journal of Computational Chemistry 29, 2098-2106 (2008).
78. C. Cazorla, D. Alfè and M. J. Gillan, "Zero-temperature generalized phase diagram of the 4d transition metals under pressure", Physical Review B 77, 224103 1-11 (2008).
77. L. Vocadlo, I. G. Wood, D. Alfè and G. D. Price, "Ab initio calculations on the free energy and high P-T elasticity of face centred-cubic iron", Earth and Planetary Science Letters 268, 444-449 (2008).
76. M. Pozzo and D. Alfè, "Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations", Physical Review B 77, 104103 1-8 (2008).
75. M. Pozzo and D. Alfè, A. Amieiro, S. French and A. Pratt, "Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces", Journal of Chemical Physics 128, 094703 1-11 (2008). (Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
74. S. Ono, J. P. Brodholt, D. Alfè, M. Alfredsson, G. D. Price, "Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl", Journal of Applied Physics 103, 023510 1-5 (2008).
2007
73. D. Alfè, "Theory & Practice - The Ab Initio Treatment of High Pressure & Temperature Mineral Properties & Behaviour", Shubert, G (ed.) Treatise on Geophysics Volume 2, Oxford: Elsevier Ltd., pp359-388 (2007).
72. H. Kobayashi, J. Umemura, Y. Kazekami, N. Sakai, D. Alfè, Y. Ohishi, Y. Yoda, "Pressure-induced amorphization of CuFeS_2 studied by 57Fe nuclear resonant inelastic scattering", Physical Review B 76, 134108 1-6 (2007).
71. D. Alfè and M. J. Gillan, "Ab initio statistical mechanics of surface adsorption and desorption: I. H_2O on MgO(001) at low coverage", Journal of Chemical Physics 127, 114709 1-12 (2007). (Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics) Also published in Virtual Journal of Nanoscale Science and Technology, 1 October 2007.
70. D. Alfè, G. D. Price, M. J. Gillan, "Temperature and composition of the Earth's core ", Contemporary Physics, 48, 63-80 (2007).
69. D. Alfè, "Ideal solution theory", in "Encyclopedia of geomagnetism and paleomagnetism", D. Gubbins and E. Herrero-Bervera (eds.), Kluwer Academic Publishers, pp408-411 (2007).
68.F. Nimmo and D. Alfè, "Properties and evolution of the Earth's core and geodynamo", in "Advances in Earth Science: From Earthquakes to Global Warming (Royal Society Series on Advances in Science) ", P. R. Sammons and J. M. T. Thompson (eds.), Imperial College Press, pp167-210 (2007).
67. S. Taioli, C. Cazorla, M. J. Gillan and D. Alfè,"Melting curve of tantalum from first principles", Physical Review B 75, 214103 1-9 (2007).
66. C. Cazorla, S. Taioli, M. J. Gillan and D. Alfè,"Ab initio melting curve of molybdenum by the phase coexistence method", Journal of Chemical Physics 126, 194502 1-12 (2007). (Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
65. M. Pozzo, G. Carlini, R. Rosei and D. Alfè, "A comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations", Journal of Chemical Physics 126, 164706 1-12 (2007). (Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics) Also published in Virtual Journal of Nanoscale Science and Technology, 4 May 2007.
2006
64. F. Manby, D. Alfè and M. J. Gillan, "Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride", Physical Chemistry Chemical Physics 8, 5178-5180 (2006).
63. S. Mehta, G. D. Price and D. Alfè, "Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA", Journal of Chemical Physics 125, 194507 1-7 (2006). (Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
62. L. Li, D. J. Weidner, J. P. Brodholt, D. Alfè, G. D. Price, "Elasticity of Ringwoodite at mantle conditions", Physics of the Earth and Planetary interiors 157, 181-187 (2006).
61. D. Alfè and M. J. Gillan, "Absolute rate of thermal desorption from first-principles simulation", Journal of Physics: Condensed Matter, 18, L451-L457 (2006). (listed among the JOP Top papers in 2006).
60. D. Alfè and M. J. Gillan, "The energetics of oxide surfaces by quantum Monte Carlo", Journal of Physics: Condensed Matter 18, L435-L440 (2006). (listed among the JOP Top papers in 2006).
59. M. J. Gillan, D. Alfè, J. P. Brodholt, L. Vocadlo and G. D. Price, "First-principles modelling of Earth and planetary materials at high pressures and temperatures", Reports on Progress in Physics 69, 2365-2441 (2006).
58. L. Li, D. J. Weidner, J.P. Brodholt, D. Alfè, G. D. Price, R. Caracas , and R. Wentzcovitch, "Phase stability of CaSiO3 perovskite at high pressure and temperature: insights from ab-initio molecular dynamics", Physics of the Earth and Planetary interiors 155, 260-268 (2006).
57. L. Li, D. J. Weidner, J. P. Brodholt, D. Alfè, G. D. Price, R. Caracas, and R. Wentzcovitch, "Elasticity of CaSiO3 perovskite at high pressure and high temperature", Physics of the Earth and Planetary interiors 155, 249-259 (2006).
56. S. Ostanin, D. Alfè, D. Dobson, L. Vocadlo, J. P. Brodholt, G. D. Price, "Ab-initio study of the phase separation of argon in molten iron at high pressure", Geophysical Research Letters 33, L06303 (2006).
2005
55. C. Grazioli, D. Alfè, M. Veronese, S. Turchini, C. Carbone, S. R. Krishnakumar, S. S. Gupta, D. D. Sarma, N. Bonini, A. Dal Corso and S. Baroni, "Spin flop ordering from frustrated ferro-/antiferromagnetic interactions: a combined theoretical and exprimental study of a MnFe(110) monolayer", Physical Review Letters 95, 11703 (2005).
54. C. M. S. Gannarelli, D. Alfè and M. J. Gillan, "The axial ratio of hcp iron at the conditions of the Earth's inner core", Physics of the Earth and Planetary Interiors 152, 67-77 (2005).
53. S. Wells, D. Alfè, L. Blanchard, J. Brodholt, M. Calleja, R. Catlow, D. Price, R. Tyler, K. Wright, "Ab-initio simulations of magnetic iron sulphides", Molecular Simulation 31, 379-384 (2005).
52. D. Alfè, M. Alfredsson, J. Brodholt, M. J. Gillan M. D. Towler, R. J. Needs, "Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO", Physical Review B 72, 014114 (2005).
51. D. Dobson, J. Mecklenburgh, D. Alfè, I. Wood, and M. Daymond, "A new belt-type apparatus for neutron-based rheological measurements at gigapascal pressures", High Pressure research 25, 107-118 (2005).
50. D. Alfè , "The melting curve of MgO from first principles simulations", Physical Review Letters 94, 235701 (2005).
49. D. Alfè and M. J. Gillan, "Schottky defect formation energy in MgO calculated by diffusion Monte Carlo", Physical Review B (Rapids) 71, 220101 (2005).
2004
48. D. Alfè, M. J. Gillan, M. D. Towler, R. J. Needs, "The diamond and the beta-tin crystal structures of Si studied with Quantum Monte Carlo calculations", Physical Review B 70, 214102 (2004).
47. G. D. Price, D. Alfè, L. Vocadlo, M. J. Gillan, "The Earth's core: an approach from first principles", in "The State of the Planet: Frontiers and Challenges in Geophysics", AGU Geophysical Monograph Series, Editors R. S. J. Sparks and C. J. Hawksworth, 150 (2004).
46. P. Martin, L. Vocadlo, D. Alfè, G. D. Price, "An ab initio study of the relative stabilities and equations of state of Fe3S Polymorphs", Mineralogical Magazine 68, 813-817 (2004).
45. H. Kobayashi, T. Kamimura, D. Alfè, W. Sturhahan, J. Zhao, E. E. Alp, " Phonon density of states and compression behavior in iron sulfide under pressure", Physical Review Letters 93, 195503 (2004).
44. D. Alfè and M. J. Gillan, "An efficient localized basis set for quantum Monte Carlo calculations on condensed matter", Physical Review B (Rapids) 70, 161101 (2004).
43. D. Alfè, G. D. Price, M. J. Gillan, "The melting curve of iron from quantum mechanics calculations", Journal of Physics and Chemistry of Solids 65, 1573-1580 (2004).
42. D. Gubbins, D. Alfè, G. Masters, D. Price, M. J. Gillan, "Gross Thermodynamics of 2-component Core Convection", Geophysical Journal International 157, 1407-1414 (2004).
41. D. Alfè and M.
J. Gillan, " Linear-scaling Quantum Monte Carlo with non-orthogonal
localized orbitals", Journal
of Physics: Condensed Matter, 16, L305-L311 (2004).
(Selected for inclusion in
IOP Select: http://Select.iop.org
, listed among the JOP
Top papers in 2004).
40. D. Alfè, L. Vocadlo,
M. J. Gillan, G. D. Price, "Melting of materials: Theory versus
experiment", Journal
of Physics: Condensed Matter, 16, S973-S982 (2004).
(Selected for inclusion in IOP Select:
http://Select.iop.org).
39. L. Vocadlo, D. Alfè, M. J. Gillan, G. D. Price, "Ab initio melting curve of copper by the phase coexistence approach", Journal of Chemical Physics, 120, 2872-2878 (2004). (Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
2003
38. D. Alfè and M. J. Gillan, " Electron correlation and the melting properties of Si", Physical Review B 68, 205212 1-5 (2003).
37. L. Vocadlo, D. Alfè, M. J. Gillan, G. D. Price, "The properties of iron under Core conditions from first principles calculations", Physics of the Earth and Planetary Interiors, 140, 101-125 (2003).
36. C. M. S. Gannarelli, D. Alfè, and M. J. Gillan, "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 139, 243-253 (2003).
35. D. Gubbins, D. Alfè, G. Masters, G. D. Price, M. J. Gillan, "Can the Earth's Dyanamo run on Heath Alone ?", Geophysical Journal International 155, 609-622 (2003).
34. D. Alfè, "First principles simulations of direct coexistence of solid and liquid aluminium", Physical Review B 68, 064423 1-4 (2003).
33. L. Vocadlo, D. Alfè, M. J. Gillan, I. G. Wood, J. P. Brodholt, G. D. Price, "Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core", Nature 424, 536-538 (2003).
32. D. Alfè, M. J. Gillan, G. D. Price, "Thermodynamics from first principles: Temperature and Composition of the Earth's core", Mineralogical Magazine 67, 113-123 (2003).
2002
31. H. Giefers, R. Lubbers, K. Rupprecht, G. Wortmann, D. Alfè, A. J. Chumakov, "Phonon Spectroscopy of Oriented hcp Iron", High Pressure Research 22, 501-506 (2002).
30. L. Vocadlo and D. Alfè, "Ab Initio Melting Curve of the FCC phase of Aluminum", Physical Review B 65, 214105 1-12 (2002).
29. D. Alfè, M. J. Gillan, L. Vocadlo, J. Brodholt, and G.D. Price, "The ab initio simulation of the Earth's core", Philosophical Transaction of the Royal Society of London A 360, 1227-1244 (2002).
28. D. Alfè, G. D. Price, M. J. Gillan, "Iron under Earth's core conditions: Liquid-state thermodynamics and high pressure melting curve from ab initio calculations", Physical Review B 65, 165118 1-11 (2002).
27. D. Alfè, M. J. Gillan, G. D. Price, "Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core", Journal of Chemical Physics 116, 7127-7136 (2002). (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
26. D. Alfè, M. J. Gillan, G. D. Price, "Complementary approaches to the ab initio calculation of melting properties", Journal of Chemical Physics 116, 6170-6177, (2002). (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)
25. D. Alfè, M. J. Gillan, G. D. Price, "Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data", Earth and Planetary Science Letters 195, 91-98 (2002).
2001
24. D. Alfè, G. D. Price, M. J. Gillan, "Thermodynamics of hexagonal close packed iron under Earth's core conditions", Physical Review B 64, 045123 1-16 (2001).
23. H. K. Mao, J. Xu, V. V. Struzhkin, J. Shu, R. J. Hemley, L.Vocadlo, D. Alfè, G. D. Price, M. J. Gillan, W. Sturham, M. Y. Hu, E. E. Alp, M. Schwoerer-Böhning, D. Häusermann, P. Eng, G. Shen, H. Giefers, R. Lübbers, G. Wörtmann, "Phonon density of states of iron up to 153 GPa", Science 292, 914-916 (2001).
2000
22. D. Alfè, G. D. Price, M. J. Gillan, "Thermodynamic stability of Fe/O solid solution at inner-core conditions", Geophysical Research Letters 27, 2417-2420 (2000).
21. L.Vocadlo, D. Alfè, G. D. Price, and M. J. Gillan, "First principles calculations on the diffusivity and viscosity of liquid FeS at experimentally accessible conditions", Physics of the Earth and Planetary Interiors 120, 145-152 (2000).
20. R. Stadler, D. R. Bowler, D. Alfè, and M. J. Gillan, "Tight binding molecular dynamics studies of the viscosity of liquid selenium", Journal of Physics Condensed Matter 12, 5109-5119 (2000).
19. D. Alfè, M. J. Gillan, and G. D. Price, "Constraints on the composition of the Earth's core from ab-initio calculations", Nature 405, 172-175 (2000).
18. D. Alfè, G. A. de Wijs, G. Kresse and M. J. Gillan, "Recent developments in ab-initio thermodynamics", International Journal of Quantum Chemistry 77, 871-879 (2000).
17. D. Alfè, G. Kresse and M. J. Gillan, "Structure and dynamics of liquid Iron under Earth's core conditions", Physical Review B 61, 132-142 (2000).
16. L. Vocadlo, D. Alfè, J. Brodholt, M. J. Gillan, and G. D. Price, "Ab-initio free energy calculations on the polymorphs of iron at core conditions", Physics of the Earth and Planetary Interiors 117, 123-137 (2000).
1999
15. D. Alfè, M. J. Gillan,
and G. D. Price, "The Melting curve of Iron at Earth's core pressures
from ab-initio calculations",
Nature
401,
462-464 (1999).
(News
& Views).
14. R. Stadler, D. Alfè, G. A. de Wijs, G. Kresse and M. J. Gillan, "Transport coefficients of liquids from first principles", Journal of Non-Crystalline Solids 250-252 , 82-90 (1999).
13. D. Alfè, S. de Gironcoli, and S. Baroni, "The reconstruction of Ni and Rh (001) upon Carbon, Nitrogen or Oxygen adsorption", Surface Science 437, 18-28 (1999).
12. L. Vocadlo, D. Alfè, J. Brodholt, M. J. Gillan, and G. D. Price, "The structure of Iron under the conditions of the Earth's Inner Core, Geophysical Research Letters 26, 1231-1235 (1999).
11. D. Alfè, "Ab-initio molecular dynamics, a simple algorithm for charge extrapolation, Computer Physics Communications 118, 31-33 (1999).
10. D. Alfè, G. D. Price, and M. J. Gillan, "Oxygen in the Earth's core: a first principles study", Physics of the Earth and Planetary Interiors 110, 191-210 (1999).
1998
9. D. Alfè and M. J. Gillan, "The first principles calculation of transport coefficients", Physical Review Letters 81, 5161-5164 (1998).
8. D. Alfè and M. J. Gillan, "First principles simulations of liquid Fe-S under Earth's core conditions", Physical Review B 58, 8248-8256 (1998).
7. D. Alfè, S. de Gironcoli and S. Baroni, "The reconstruction of the Rh(001) surface upon Oxygen adsorption", Surface Science 407 , 151-157 (1998).
6. G. A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfè, M. J. Gillan, G. D. Price, "The viscosity of liquid iron under Earth's core conditions", Nature 392 , 805-807 (1998).
1997
5. A. M. Saitta, D. Alfè, S. de Gironcoli, and S. Baroni, "Phonon softening and elastic instabilities in the cubic-to-orthorhombic structural transition of CsH", Physical Review Letters 78, 4958-4961 (1997).
4. D. Alfè and S. Baroni, "The structure and phase stability of CO adsorbates on Rh(110)", Surface Science 382, L666-L671 (1997).
1994
3. A. Abrami, D. Alfè, et al. "First experimental test at the new synchrotron radiation facility ELETTRA in Trieste", Nuclear Instruments & Methods in physics research A 349, 609-613 (1994).
2. G. De Stasio, T. dell'Orto, F. Gozzo, D. Alfè, et al. , "Imaging Photo-electron Spectromicroscopy: Biological andMaterials Science Applications " , Synchrotron Radiation News 7, 18-21 (1994).
1993
1. D. Alfè, P. Rudolf, M. Kiskinova and R. Rosei, "HREELS spectra of various oxygen structures on Rh(110)", Chemical Physics Letters 211, 220-226 (1993).
Other publications
1. D. Alfè, "First principles study of two rhodium surfaces upon carbon-monoxide and oxygen adsorption",
Phd thesis, SISSA, Trieste (1997).
2. D. Alfè, M. J. Gillan, L. Vocadlo, G. D. Price "Plumbing the Depths with HPC" . HPC News 8: 8-9 (1998).
3. L. Vocadlo, D. Alfè, M. J. Gillan, G. D. Price "A Window into the Earth's Core". UCL Science 13: 11-12 (1999).
4. D. Alfè, M. J. Gillan, G. D. Price "Turing probes the Earth's Core", CSAR Focus, 4, 4-7 (2000).
5. M. J. Gillan, D. Alfè G. D. Price, "First-principles in the earth sciences", Proc. 3rd Japan-Korea Workshop on 'First-Principles Electronic Structure Calculations', Tsukuba, November 2000.
6. H. Giefers, R. Lubbers, K. Rupprecht, G. Wortmann, D. Alfè, A. J. Chumakov, "Phonon Spectroscopy of Oriented hcp Iron", Proceedings of the EHPRG conference in Santander, Spain (2001).
7. S. de Gironcoli, D. Alfè, S. Baroni ; "The reconstruction of Ni and Rh (001) surfaces upon Carbon, Nitrogen, or Oxygen adsorption". Science and Supercomputing at Cineca, 533-541, (2001)
8. D. Alfè, "Extending the domain of quantum mechanical simulations with HPCx", Capability Computing, 1, (2003).
9. D. Alfè, M. J. Gillan, N. D. Drummond, M. D. Towler, R. J. Needs, "New avenues for quantum Monte Carlo Techniques", CSAR Focus, 12, 7-9 (2004)
10. H. Giefers, G. Wortmann, A. I. Chumakov, D. Alfè, " High-pressure phonon spectroscopies of oriented hcp iron", ESRF Highlights 2004, 18-19 (2004).
11. C. Grazioli, D. Alfè, M. Veronese, S. Turchini, C. Carbone, S. R. Krishnakumar, S. S. Gupta, D. D. Sarma, N. Bonini, A. Dal Corso, S. Baroni, "Spin flop ordering from frustrated ferro-/antiferromagnetic interactions: a combined theoretical and exprimental study of a MnFe(110) monolayer", ELETTRA Highlights 2004-2005.
12. P. Lacovig, M. Pozzo, D. Alfè, P. Vilmercati, A. Baraldi, S. Lizzit, "Geodesic carbon nanodomes as precursors to nearly free-standing graphene", ELETTRA Highlights 2009-2010.
13. E. Miniussi, M. Pozzo, A. Baraldi, E. Vesselli, R. R. Zhan, G. Comelli, T. O. Mentes, M. A. Nino, A. Locatelli, S. Lizzit and D. Alfè, "A link between corrugation and thermal stability of epitaxial graphne", ELETTRA Highlights 2010-2011.
14. M.J. Gillan, M.D. Towler and D. Alfè, "Petascale computing opens new vistas for quantum Monte Carlo", Psi-k Highlight of the Month, February 2011.