-
1
-
-
84862132117
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.84.945
-
G. Grimvall, B. Magyari-Köpe, V. Ozoliņš, and K. Persson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.84.945 84, 945 (2012).
-
(2012)
Rev. Mod. Phys.
, vol.84
, pp. 945
-
-
Grimvall, G.1
Magyari-Köpe, B.2
Ozoliņš, V.3
Persson, K.4
-
2
-
-
0010657744
-
-
JLTPAC 0022-2291 10.1007/BF00654839
-
M. L. Klein and G. K. Horton, J. Low Temp. Phys. JLTPAC 0022-2291 10.1007/BF00654839 9, 151 (1972).
-
(1972)
J. Low Temp. Phys.
, vol.9
, pp. 151
-
-
Klein, M.L.1
Horton, G.K.2
-
5
-
-
34250909901
-
-
ZEPYAA 0044-3328 10.1007/BF01330055
-
D. J. Hooton, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01330055 142, 42 (1955).
-
(1955)
Z. Phys.
, vol.142
, pp. 42
-
-
Hooton, D.J.1
-
6
-
-
36049056116
-
-
PHRVAO 0031-899X 10.1103/PhysRev.165.951
-
N. Gillis, N. Werthamer, and T. Koehler, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.165.951 165, 951 (1968).
-
(1968)
Phys. Rev.
, vol.165
, pp. 951
-
-
Gillis, N.1
Werthamer, N.2
Koehler, T.3
-
8
-
-
80053493334
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.84.094302
-
L. Chaput, A. Togo, I. Tanaka, and G. Hug, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.094302 84, 094302 (2011).
-
(2011)
Phys. Rev. B
, vol.84
, pp. 094302
-
-
Chaput, L.1
Togo, A.2
Tanaka, I.3
Hug, G.4
-
9
-
-
40849136341
-
Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
-
DOI 10.1103/PhysRevLett.100.095901
-
P. Souvatzis, O. Eriksson, M. I. Katsnelson, and S. Rudin, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.095901 100, 095901 (2008). (Pubitemid 351399039)
-
(2008)
Physical Review Letters
, vol.100
, Issue.9
, pp. 095901
-
-
Souvatzis, P.1
Eriksson, O.2
Katsnelson, M.I.3
Rudin, S.P.4
-
10
-
-
83755170334
-
-
EULEEJ 0295-5075 10.1209/0295-5075/96/66006
-
P. Souvatzis, S. Arapan, O. Eriksson, and M. I. Katsnelson, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/96/66006 96, 66006 (2011).
-
(2011)
Europhys. Lett.
, vol.96
, pp. 66006
-
-
Souvatzis, P.1
Arapan, S.2
Eriksson, O.3
Katsnelson, M.I.4
-
11
-
-
65649090155
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.134106
-
B. Grabowski, L. Ismer, T. Hickel, and J. Neugebauer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.134106 79, 134106 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 134106
-
-
Grabowski, B.1
Ismer, L.2
Hickel, T.3
Neugebauer, J.4
-
12
-
-
65249122496
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.104304
-
Z. Wu and R. Wentzcovitch, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.104304 79, 104304 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 104304
-
-
Wu, Z.1
Wentzcovitch, R.2
-
13
-
-
77955434245
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.172301
-
Z. Wu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.172301 81, 172301 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 172301
-
-
Wu, Z.1
-
14
-
-
82455209565
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.84.180301
-
O. Hellman, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.180301 84, 180301 (2011).
-
(2011)
Phys. Rev. B
, vol.84
, pp. 180301
-
-
Hellman, O.1
Abrikosov, I.A.2
Simak, S.I.3
-
15
-
-
0002142552
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.40.1
-
A. A. Maradudin and S. Vosko, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.40.1 40, 1 (1968).
-
(1968)
Rev. Mod. Phys.
, vol.40
, pp. 1
-
-
Maradudin, A.A.1
Vosko, S.2
-
16
-
-
84875757645
-
-
In practice, this is implemented in mathematica.
-
In practice, this is implemented in mathematica.
-
-
-
-
18
-
-
84875732600
-
-
The thermodynamic integrations were carried out from a TDEP potential extracted for fcc Cu modeled with an embedded atom potential (Ref.). A Langevin thermostat was used to control the temperature and break the mode locking. The numerical integration over coupling parameter λ was carried out over 15 discrete steps, and the we ran the MD simulations for ∼300 000 time steps to ensure convergence within 0.1 meV/atom.
-
The thermodynamic integrations were carried out from a TDEP potential extracted for fcc Cu modeled with an embedded atom potential (Ref.). A Langevin thermostat was used to control the temperature and break the mode locking. The numerical integration over coupling parameter λ was carried out over 15 discrete steps, and the we ran the MD simulations for ∼ 300 000 time steps to ensure convergence within 0.1 meV/atom.
-
-
-
-
19
-
-
84875756945
-
-
The convergence tests for TDEP used an embedded atom potential (Ref.) for fcc Co. We used a Langevin thermostat and ran the MD simulations for ∼150 000 time steps to ensure convergence within 0.1 meV/atom.
-
The convergence tests for TDEP used an embedded atom potential (Ref.) for fcc Co. We used a Langevin thermostat and ran the MD simulations for ∼ 150 000 time steps to ensure convergence within 0.1 meV/atom.
-
-
-
-
20
-
-
0021463618
-
-
PMAADG 0141-8610 10.1080/01418618408244210
-
M. W. Finnis and J. E. Sinclair, Philos. Mag. A PMAADG 0141-8610 10.1080/01418618408244210 50, 45 (1984).
-
(1984)
Philos. Mag. A
, vol.50
, pp. 45
-
-
Finnis, M.W.1
Sinclair, J.E.2
-
21
-
-
84875729183
-
-
(Phys. Rev. B to be published).
-
P. Steneteg, O. Hellman, O. Y. Vekilova, N. Shulumba, F. Tasnadi, and I. A. Abrikosov (Phys. Rev. B to be published).
-
-
-
Steneteg, P.1
Hellman, O.2
Vekilova, O.Y.3
Shulumba, N.4
Tasnadi, F.5
Abrikosov, I.A.6
-
22
-
-
36749106046
-
-
JCPSA6 0021-9606 10.1063/1.438007
-
R. A. Aziz, V. P. S. Nain, J. S. Carley, W. L. Taylor, and G. T. McConville, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.438007 70, 4330 (1979).
-
(1979)
J. Chem. Phys.
, vol.70
, pp. 4330
-
-
Aziz, R.A.1
Nain, V.P.S.2
Carley, J.S.3
Taylor, W.L.4
McConville, G.T.5
-
23
-
-
84856410777
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.012503
-
A. B. Belonoshko, L. Koči, and A. Rosengren, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.012503 85, 012503 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 012503
-
-
Belonoshko, A.B.1
Koči, L.2
Rosengren, A.3
|