-
1
-
-
70449134765
-
PHON A program to calculate phonons using the small displacement method
-
Program available at
-
Alfè D (2009a) PHON A program to calculate phonons using the small displacement method. Comput Phys Commun 180:2622-2633. Program available at http://chianti.geol.ucl.ac.uk/ dario.
-
(2009)
Comput Phys Commun
, vol.180
, pp. 2622-2633
-
-
Alfè, D.1
-
2
-
-
62549106212
-
Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations
-
Alfè D (2009b) Temperature of the inner-core boundary of the Earth: melting of iron at high pressure from first-principles coexistence simulations. Phys Rev 79: B060101(R) 1-4
-
(2009)
Phys Rev
, vol.79
-
-
Alfè, D.1
-
3
-
-
0000167677
-
First-principles simulations of liquid Fe-S under Earth
-
Alfè D, Gillan MJ (1998a) First-principles simulations of liquid Fe-S under Earth. Phys Rev 58: B8248-B8256
-
(1998)
Phys Rev
, vol.58
-
-
Alfè, D.1
Gillan, M.J.2
-
4
-
-
0000938814
-
First-principles calculation of transport coefficients
-
Alfè D, Gillan MJ (1998b) First-principles calculation of transport coefficients. Phys Rev 81: L5161-L5164
-
(1998)
Phys Rev
, vol.81
-
-
Alfè, D.1
Gillan, M.J.2
-
5
-
-
0033619239
-
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
-
Alfè D, Gillan MJ, Price GD (1999) The melting curve of iron at the pressures of the Earth's core from ab initio calculations. Nature 401: 462-464
-
(1999)
Nature
, vol.401
, pp. 462-464
-
-
Alfè, D.1
Gillan, M.J.2
Price, G.D.3
-
7
-
-
0000078999
-
Structure and dynamics of liquid iron under Earth
-
Alfè D, Kresse G, Gillan MJ (2000) Structure and dynamics of liquid iron under Earth. Phys Rev 61: B132-B14
-
(2000)
Phys Rev
, vol.61
-
-
Alfè, D.1
Kresse, G.2
Gillan, M.J.3
-
8
-
-
84891882082
-
Thermodynamics of hexagonal-close-packed iron under Earth
-
Alfè D, Price GD, Gillan MJ (2001) Thermodynamics of hexagonal-close-packed iron under Earth. Phys Rev 64. B0451231-16
-
(2001)
Phys Rev
, vol.64
-
-
Alfè, D.1
Price, G.D.2
Gillan, M.J.3
-
9
-
-
0037041770
-
Complementary approaches to the ab initio calculation of melting properties
-
DOI 10.1063/1.1460865
-
Alfè D, Price GD, Gillan MJ (2002b) Complementary approaches to the ab initio calculation of melting properties. J Chem Phys 116: 6170-6177 (Pubitemid 34476575)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.14
, pp. 6170-6177
-
-
Alfe, D.1
Gillan, M.J.2
Price, G.D.3
-
11
-
-
0001247567
-
Quasi-ab initio molecular dynamic study of Fe melting
-
Belonoshko AB, Ahuja R, Johansson B (2000) Quasi-ab initio molecular dynamic study of Fe melting. Phys Rev 84:L3638-L3641
-
(2000)
Phys Rev
, vol.84
-
-
Belonoshko, A.B.1
Ahuja, R.2
Johansson, B.3
-
12
-
-
0027449638
-
Temperatures in the Earth's core from melting-point measurements of iron at high static pressures
-
Boehler R (1993) Temperatures in the Earth's core from melting-point measurements of iron at high static pressures. Nature 363: 534-536
-
(1993)
Nature
, vol.363
, pp. 534-536
-
-
Boehler, R.1
-
13
-
-
0037171094
-
Recent progress in linear scaling ab initio electronic structure techniques
-
Bowler DR, Miyazaki T, Gillan MJ (2002) Recent progress in linear scaling ab initio electronic structure techniques. J Phys Condens Matter 14: 2781-2798
-
(2002)
J Phys Condens Matter
, vol.14
, pp. 2781-2798
-
-
Bowler, D.R.1
Miyazaki, T.2
Gillan, M.J.3
-
15
-
-
0000988837
-
Phase transitions, GrÜneisen parameter and elasticity for shocked iron between 77 GPa and 400 GPa
-
Brown JM, McQueen RG (1986) Phase transitions, GrÜneisen parameter and elasticity for shocked iron between 77 GPa and 400 GPa. J Geophys Res 91:7485-7494
-
(1986)
J Geophys Res
, vol.91
, pp. 7485-7494
-
-
Brown, J.M.1
McQueen, R.G.2
-
16
-
-
0033619267
-
Earth science: Taking the core temperature
-
Bukowinski MST (1999) Earth science: taking the core temperature. Nature 401: 432-433
-
(1999)
Nature
, vol.401
, pp. 432-433
-
-
Bukowinski, M.S.T.1
-
17
-
-
0001042310
-
Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
-
Cho JH, Scheffler M (1996) Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach. Phys Rev 53: B10685-B10689
-
(1996)
Phys Rev
, vol.53
-
-
Cho, J.H.1
Scheffler, M.2
-
18
-
-
0001450831
-
First-order phase transitions by first-principles free-energy calculations: The melting of Al
-
de Wijs GA, Kresse G, Gillan MJ (1998) First-order phase transitions by first-principles free-energy calculations: the melting of Al. Phys Rev 57: B8223-B8234
-
(1998)
Phys Rev
, vol.57
-
-
De Wijs, G.A.1
Kresse, G.2
Gillan, M.J.3
-
19
-
-
33751314059
-
Quasihydrostetic equation of state of iron above 2 Mbar
-
Dewaele A, Loubeyre P, Occelli F, Mezouar M, Dorogokupets PI, Torrent M (2006) Quasihydrostetic equation of state of iron above 2 Mbar. Phys Rev 97: L215504 1-4
-
(2006)
Phys Rev
, vol.97
-
-
Dewaele, A.1
Loubeyre, P.2
Occelli, F.3
Mezouar, M.4
Dorogokupets, P.I.5
Torrent, M.6
-
20
-
-
0035529353
-
Quantum Monte Carlo simulations of solids
-
DOI 10.1103/RevModPhys.73.33
-
Foulkes WMC, Mitaš L, Needs RJ, Rajagopal G (2001) Quantum Monte Carlo simulations of solids. Rev Mod Phys 73: 33-83 (Pubitemid 33390498)
-
(2001)
Reviews of Modern Physics
, vol.73
, Issue.1
, pp. 33-83
-
-
Foulkes, W.M.C.1
Mitas, L.2
Needs, R.J.3
Rajagopal, G.4
-
22
-
-
0345443167
-
The particle-in-cell model for ab initio thermodynamics: Implications for the elastic anisotropy of the Earth's inner core
-
DOI 10.1016/j.pepi.2003.09.001
-
Gannarelli C, Alfè D, Gillan MJ (2003) The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth. Phys Earth Planet Int 139: 243-253 (Pubitemid 37496886)
-
(2003)
Physics of the Earth and Planetary Interiors
, vol.139
, Issue.3-4
, pp. 243-253
-
-
Gannarelli, C.M.S.1
Alfe, D.2
Gillan, M.J.3
-
24
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136: B864-B871
-
(1964)
Phys Rev
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
25
-
-
0030455195
-
Temperature measurement and melting determination in the laser-heated diamond-anvil cell
-
Jephcoat AP, Besedin SP (1996) Temperature measurement and melting determination in the laser-heated diamond-anvil cell. Phil Trans Royal Soc London A 354: 1333-1360
-
(1996)
Phil Trans Royal Soc London A
, vol.354
, pp. 1333-1360
-
-
Jephcoat, A.P.1
Besedin, S.P.2
-
26
-
-
0000702067
-
Static compression of iron to 78 GPa with rare gas solids as pressuretransmitting media
-
Jephcoat AP, Mao HK, Bell PM (1986) Static compression of iron to 78 GPa with rare gas solids as pressuretransmitting media. J Geophys Res 91: 4677-4684
-
(1986)
J Geophys Res
, vol.91
, pp. 4677-4684
-
-
Jephcoat, A.P.1
Mao, H.K.2
Bell, P.M.3
-
27
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W, Sham L (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140: A1133-A1138
-
(1965)
Phys Rev
, vol.140
-
-
Kohn, W.1
Sham, L.2
-
28
-
-
35949008104
-
Cohesive and electronic properties of transition metals: The generalized gradient approximation
-
Körting M, Häglund J (1992) Cohesive and electronic properties of transition metals: the generalized gradient approximation. Phys Rev 45: B13293-B13297
-
(1992)
Phys Rev
, vol.45
-
-
Körting, M.1
Häglund, J.2
-
29
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
Kresse G, Furthmuller J (1996). Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6: 15-50.
-
(1996)
Comput Mater Sci 6
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
30
-
-
2442537377
-
Efficient iterative schemes for ab initio totalenergy calculations using a plane-wave basis set
-
Efficient iterative schemes for ab initio totalenergy calculations using a plane-wave basis set. Phys Rev 54:B 11169-B11186
-
Phys Rev
, vol.54
-
-
-
31
-
-
0034635566
-
Physics of iron at earth's core conditions
-
DOI 10.1126/science.287.5455.1027
-
Laio A, Bernard S, Chiarotti GL, Scandolo S. Tosatti E (2000) Physics of Iron at Earth's Core Conditions. Science 287: 1027-1030 (Pubitemid 30094356)
-
(2000)
Science
, vol.287
, Issue.5455
, pp. 1027-1030
-
-
Laio, A.1
-
32
-
-
0001082048
-
Ground-state properties of Fe, Co, Ni, and their monoxides: Results of the generalized gradient approximation
-
Leung TC, Chan CT, Harmon BN (1991) Ground-state properties of Fe, Co, Ni, and their monoxides: results of the generalized gradient approximation. Phys Rev 44:B2923-B2927
-
(1991)
Phys Rev
, vol.44
-
-
Leung, T.C.1
Chan, C.T.2
Harmon, B.N.3
-
33
-
-
2442644930
-
In situ X-ray diffraction studies of iron to Earth-core conditions
-
Ma Y, Somayazulu M, Shen G, Mao HK, Shu J, Hemley RJ (2004) In situ X-ray diffraction studies of iron to Earth-core conditions. Phys Earth Planet Int 143-144:455-467
-
(2004)
Phys Earth Planet Int
, vol.143-144
, pp. 455-467
-
-
Ma, Y.1
Somayazulu, M.2
Shen, G.3
Mao, H.K.4
Shu, J.5
Hemley, R.J.6
-
34
-
-
0035805177
-
Phonon density of states of iron up to 153 gigapascals
-
DOI 10.1126/science.1057670
-
Mao HK, Xu J, Struzhkin VV, Shu J, Hemley RJ, Sturhahn W, Hu MY, Alp EE, Vočadlo L, Alfè D, Price GD, Gillan MJ, Schwoerer-Böhning M, Häusermann D, Eng P, Shen G, Giefers H, Lubbers R, Wörtmann G (2001) Phonon density of stetes of iron up to 153 Gigapascals. Science 292: 914-916 (Pubitemid 32422485)
-
(2001)
Science
, vol.292
, Issue.5518
, pp. 914-916
-
-
Mao, H.K.1
Xu, J.2
Struzhkin, V.V.3
Shu, J.4
Hemley, R.J.5
Sturhahn, W.6
Hu, M.Y.7
Alp, E.E.8
Vocadlo, L.9
Alfe, D.10
Price, G.D.11
Gillan, M.J.12
Schwoerer-Bohning, M.13
Hausermann, D.14
Eng, P.15
Shen, G.16
Giefers, H.17
Lubbers, R.18
Wortmann, G.19
-
35
-
-
0025669511
-
Static compression of iron to 300 GPa and Fe0.8Ni0.2 alloy to 260 GPa: Implications for composition of the core
-
Mao K, Wu Y, Chen LC, Shu JF, Jephcoat AP (1990) Static compression of iron to 300 GPa and Fe0.8Ni0.2 alloy to 260 GPa: implications for composition of the core. J Geophys Res 95: 21737-21742
-
(1990)
J Geophys Res
, vol.95
, pp. 21737-21742
-
-
Mao, K.1
Wu, Y.2
Chen, L.C.3
Shu, J.F.4
Jephcoat, A.P.5
-
36
-
-
36049046910
-
Thermal properties of the inhomogeneous electron gas
-
Mermin ND (1965) Thermal properties of the inhomogeneous electron gas. Phys Rev 137: A1441-A1443
-
(1965)
Phys Rev
, vol.137
-
-
Mermin, N.D.1
-
38
-
-
1642458363
-
Melting of iron at the physical conditions of the Earth's core
-
Nguyen JH, Holmes NC (2004) Melting of iron at the physical conditions of the Earth's core. Nature 427:339-342
-
(2004)
Nature
, vol.427
, pp. 339-342
-
-
Nguyen, J.H.1
Holmes, N.C.2
-
40
-
-
0037422949
-
Linear response calculations of lattice dynamics in strongly correlated systems
-
Savrasov PY, Kotliar G (2003) Linear response calculations of lattice dynamics in strongly correlated systems. Phys Rev 90:L056401 1-4
-
(2003)
Phys Rev
, vol.90
-
-
Savrasov, P.Y.1
Kotliar, G.2
-
41
-
-
0141467994
-
Observation of nuclear resonant scattering accompanied by phonon excitation using synchrotron radiation
-
Seto M, Yoda Y, Kikute S, Zhang XW, Ando M (1995) Observation of nuclear resonant scattering accompanied by phonon excitation using synchrotron radiation. Phys Rev 74: L3828-L3831
-
(1995)
Phys Rev
, vol.74
-
-
Seto, M.1
Yoda, Y.2
Kikute, S.3
Zhang, X.W.4
Ando, M.5
-
42
-
-
0032004302
-
Melting and crystal structure of iron at high pressures and temperatures
-
Shen G, Mao HK, Hemley RJ, Duffy TS, Rivers ML (1998) Melting and crystal structure of iron at high pressures and temperatures. Geophys Res 25:L373-L376
-
(1998)
Geophys Res
, vol.25
-
-
Shen, G.1
Mao, H.K.2
Hemley, R.J.3
Duffy, T.S.4
Rivers, M.L.5
-
43
-
-
33747004429
-
Gradient-corrected density functionals: Full-potential calculations for iron
-
Singh DJ, Pickett WE, Krakauer H (1991) Gradient-corrected density functionals: full-potential calculations for iron. Phys Rev 43: B11628-B11634
-
(1991)
Phys Rev
, vol.43
-
-
Singh, D.J.1
Pickett, W.E.2
Krakauer, H.3
-
44
-
-
68949119470
-
Melting of iron under Earth's core conditions from diffusion Monte Carlo free energy calculations
-
Sola E, Alfè D (2009) Melting of iron under Earth's core conditions from diffusion Monte Carlo free energy calculations. Phys Rev 103:L078501 1-4
-
(2009)
Phys Rev
, vol.103
-
-
Sola, E.1
Alfè, D.2
-
45
-
-
59249092809
-
Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations
-
Sola E, Brodholt JP, Alfè D (2009) Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations. Phys Rev 79:B024107 1-6
-
(2009)
Phys Rev
, vol.79
-
-
Sola, E.1
Brodholt, J.P.2
Alfè, D.3
-
46
-
-
0037171091
-
The SIESTA method for ab initio order-N materials simulation
-
DOI 10.1088/0953-8984/14/11/302, PII S0953898402307379
-
Soler JM, Artecho E, Gale JD, Garcia A, Junquera J, Ordejon P, Sanchez-Portal D (2002) The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter 14: 2745-2779 (Pubitemid 34288362)
-
(2002)
Journal of Physics Condensed Matter
, vol.14
, Issue.11
, pp. 2745-2779
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garcia, A.4
Junquera, J.5
Ordejon, P.6
Sanchez-Portal, D.7
-
47
-
-
0035817829
-
Elasticity of iron at the temperature of the Earth's inner core
-
DOI 10.1038/35092536
-
Steinle-Neumann G, Stixrude L, Cohen RE, GQlseren O (2001) Elasticity of iron at the temperature of the Earth's inner core. Nature 413: 57-60 (Pubitemid 32843485)
-
(2001)
Nature
, vol.413
, Issue.6851
, pp. 57-60
-
-
Steinle-Neumann, G.1
Stixrude, L.2
Cohen, R.E.3
Gulseren, O.4
-
48
-
-
0028870841
-
High-pressure elasticity of iron and anisotropy of Earth's inner core
-
Stixrude L, Cohen RE (1995) High-pressure elasticity of iron and anisotropy of Earth's inner core. Science 267: 1972-1975
-
(1995)
Science
, vol.267
, pp. 1972-1975
-
-
Stixrude, L.1
Cohen, R.E.2
-
49
-
-
0000914315
-
Phonon density of states measured by inelastic nuclear resonant scattering
-
Sturhahn W, Toellner TS, Alp EE, Zhang X, Ando M, Yoda Y, Kikute S, Seto M, Kimball CW, Dabrowski B (1995) Phonon density of states measured by inelastic nuclear resonant scattering. Phys Rev 74:L3832-L3835
-
(1995)
Phys Rev
, vol.74
-
-
Sturhahn, W.1
Toellner, T.S.2
Alp, E.E.3
Zhang, X.4
Ando, M.5
Yoda, Y.6
Kikute, S.7
Seto, M.8
Kimball, C.W.9
Dabrowski, B.10
-
50
-
-
33846268416
-
Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: Evidence for a partially molten inner core?
-
Vočadlo L (2007) Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: evidence for a partially molten inner core? Earth Plan Sci 254: L227-L232
-
(2007)
Earth Plan Sci
, vol.254
-
-
Vočadlo, L.1
-
52
-
-
0000620927
-
Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling
-
Wang Y, Perdew JP (1991) Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys Rev 44: B13298-B13307
-
(1991)
Phys Rev
, vol.44
-
-
Wang, Y.1
Perdew, J.P.2
-
53
-
-
0000760421
-
Direct dynamical calculation of entropy and free energy by adiabatic switching
-
Watenabe M, Reinhardt WP (1990) Direct dynamical calculation of entropy and free energy by adiabatic switching. Phys. Rev. 65: L3301-L3304
-
(1990)
Phys. Rev.
, vol.65
-
-
Watenabe, M.1
Reinhardt, W.P.2
-
54
-
-
0023159706
-
The melting curve of iron to 250 gigapascals: A constraint on the temperature of the Earth's center
-
Williams Q, Jeanloz R, Bass JD, Svendesen B, Ahrens TJ (1987) The melting curve of iron to 250 Gigapascals: a constraint on the temperature at Earth's center. Science 286: 181-182 (Pubitemid 17258030)
-
(1987)
Science
, vol.236
, Issue.4798
, pp. 181-182
-
-
Williams, Q.1
Jeanloz, R.2
Bass, J.3
Svendsen, B.4
Ahrens, T.J.5
-
55
-
-
12044255988
-
Shock temperatures and melting of iron at Earth core conditions
-
Yoo CS, Holmes NC, Ross M, Webb DJ, Pike C (1993) Shock temperatures and melting of iron at Earth core conditions. Phys Rev 70: L3931-L3934
-
(1993)
Phys Rev
, vol.70
-
-
Yoo, C.S.1
Holmes, N.C.2
Ross, M.3
Webb, D.J.4
Pike, C.5
-
56
-
-
0000345305
-
First-principles pseudopotential calculations of magnetic iron
-
Zhu J, Wang XW, Louie SG (1992) First-principles pseudopotential calculations of magnetic iron. Phys Rev 45:B8887-B8893
-
(1992)
Phys Rev
, vol.45
-
-
Zhu, J.1
Wang, X.W.2
Louie, S.G.3
|