-
1
-
-
0004049101
-
Thermodynamics and an Introduction to Thermostatistics
-
second ed. (John Wiley and Sons, New York, 1985).
-
H. B. Callen, Thermodynamics and an Introduction to Thermostatistics, second ed. (John Wiley and Sons, New York, 1985).
-
-
-
Callen, H.B.1
-
2
-
-
0004295173
-
Thermodynamics in Materials Science
-
second ed. (McGraw-Hill, Singapore, 2006).
-
R. DeHoff, Thermodynamics in Materials Science, second ed. (McGraw-Hill, Singapore, 2006).
-
-
-
DeHoff, R.1
-
3
-
-
84924602141
-
Computational Thermodynamics
-
Cambridge University Press, Cambridge, 2007).
-
H. L. Lukas, S. G. Fries, and B. Sundman, Computational Thermodynamics (Cambridge University Press, Cambridge, 2007).
-
-
-
Lukas, H.L.1
Fries, S.G.2
Sundman, B.3
-
8
-
-
0000643651
-
-
P. A. Korzhavyi, A. V. Ruban, A. Y. Lozovoi, Y. K. Vekilov, and I. A. Abrikosov, Phys. Rev. B 61, 6003 2000.
-
(2000)
Phys. Rev. B
, vol.61
, pp. 6003
-
-
Korzhavyi, P.A.1
Ruban, A.V.2
Lozovoi, A.Y.3
Vekilov, Y.K.4
Abrikosov, I.A.5
-
15
-
-
84892484731
-
Assessment of Al-Ni, unpublished
-
N. Dupin, Assessment of Al-Ni, unpublished.
-
-
-
Dupin, N.1
-
20
-
-
60449097979
-
-
N. D. M. Hine, K. Frensch, W. M. C. Foulkes, and M. W. Finnis, Phys. Rev. B 79, 024112 2009.
-
(2009)
Phys. Rev. B
, vol.79
, pp. 024112
-
-
Hine, N.D.M.1
Frensch, K.2
Foulkes, W.M.C.3
Finnis, M.W.4
-
26
-
-
0003998594
-
Planewaves, Pseudopotentials and the LAPW Method
-
Kluwer, Boston, 1994
-
D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer, Boston, 1994).
-
-
-
Singh, D.J.1
-
29
-
-
23244460838
-
-
J. P. Perdew, J. Chevary, S. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 1992.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671
-
-
Perdew, J.P.1
Chevary, J.2
Vosko, S.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
30
-
-
0001622167
-
-
J. P. Perdew, J. Chevary, S. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 1993.
-
(1993)
Phys. Rev. B
, vol.48
, pp. 4978
-
-
Perdew, J.P.1
Chevary, J.2
Vosko, S.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
31
-
-
4944232881
-
-
77, 3865 1996; Erratum -Phys. Rev. Lett.
-
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 1996; Erratum -Phys. Rev. Lett. 78, 1396 1997.
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 1396
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
33
-
-
0034295223
-
-
K. Carling, G. Wahnström, T. R. Mattsson, A. E. Mattsson, N. Sandberg, and G. Grimvall, Phys. Rev. Lett. 85, 3862 2000.
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 3862
-
-
Carling, K.1
Mattsson, T.R.2
Mattsson, A.E.3
Sandberg, N.4
Grimvall, G.5
-
35
-
-
77954720407
-
-
L. Delczeg, E. K. Delczeg-Czirjak, B. Johansson, and L. Vitos, Phys. Rev. B 80, 205121 2009.
-
(2009)
Phys. Rev. B
, vol.80
, pp. 205121
-
-
Delczeg, L.1
Delczeg-Czirjak, E.K.2
Johansson, B.3
Vitos, L.4
-
37
-
-
0035529353
-
-
W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 2001.
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 33
-
-
Foulkes, W.M.C.1
Mitas, L.2
Needs, R.J.3
Rajagopal, G.4
-
40
-
-
78650660675
-
-
A. Badinski, P. D. Haynes, J. R. Trail, and R. J. Needs, J. Phys.: Condens. Matter 22, 074202 2010.
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 074202
-
-
Badinski, A.1
Haynes, P.D.2
Trail, J.R.3
Needs, R.J.4
-
43
-
-
0034905673
-
-
Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter, and J. D. Kress, Phys. Rev. B 63, 224106 2001.
-
(2001)
Phys. Rev. B
, vol.63
, pp. 224106
-
-
Mishin, Y.1
Mehl, M.J.2
Papaconstantopoulos, D.A.3
Voter, A.F.4
Kress, J.D.5
-
45
-
-
12944308111
-
-
P. M. Derlet, R. Høier, R. Holmestad, K. Marthinsen, and N. Ryum, J. Phys.: Condens. Matter 11, 3663 1999.
-
(1999)
J. Phys.: Condens. Matter
, vol.11
, pp. 3663
-
-
Derlet, P.M.1
Høier, R.2
Holmestad, R.3
Marthinsen, K.4
Ryum, N.5
-
46
-
-
1542726248
-
-
Q. Zhang, T. Çagin, A. van Duin, W. A. Goddard III, Y. Qi, and L. G. Hector, Jr., Phys. Rev. B 69, 045423 2004.
-
(2004)
Phys. Rev. B
, vol.69
, pp. 045423
-
-
Zhang, Q.1
Çagin, T.2
van Duin, A.3
Goddard, W.A.4
Qi, Y.5
Hector Jr., L.G.6
-
47
-
-
4043129623
-
Interatomic Forces in Condensed Matter
-
Oxford University Press, Oxford, 2003).
-
M. W. Finnis, Interatomic Forces in Condensed Matter (Oxford University Press, Oxford, 2003).
-
-
-
Finnis, M.W.1
-
50
-
-
33344476952
-
-
G. Liu, D. Nguyen-Manh, B. G. Liu, and D. G. Pettifor, Phys. Rev. B 71, 174115 2005.
-
(2005)
Phys. Rev. B
, vol.71
, pp. 174115
-
-
Liu, G.1
Nguyen-Manh, D.2
Liu, B.G.3
Pettifor, D.G.4
-
52
-
-
34047235006
-
-
M. Mrovec, R. Gröger, A. G. Bailey, D. Nguyen-Manh, C. Elsässer, and V. Vitek, Phys. Rev. B 75, 104119 2007.
-
(2007)
Phys. Rev. B
, vol.75
, pp. 104119
-
-
Mrovec, M.1
Gröger, R.2
Bailey, A.G.3
Nguyen-Manh, D.4
Elsässer, C.5
Vitek, V.6
-
54
-
-
77950441864
-
-
A. P. Bartók, M. C. Payne, R. Kondor, and G. Csányi, Phys. Rev. Lett. 104, 136403 2010.
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 136403
-
-
Bartók, A.P.1
Payne, M.C.2
Kondor, R.3
Csányi, G.4
-
59
-
-
84892477446
-
-
Calculations have been performed using the projector augmented-wave method as implemented in the VASP code . For the exchange-correlation functional the generalized gradient approximation (GGA, PBE) was used. For the energy vs. volume curves the energy cutoff for the plane waves was set to 250eV and the Brillouin zone integration was performed using the Monkhorst-Pack scheme with k-point meshes of [20×20×20], 10×10×10], 7×7×7], and [5×5×5], respectively. To determine the difference in vacancy formation energy at constant volume and zero pressure an energy cutoff of 350eV was used and k-point meshes of [33×33×33], 17×17×17], 11×11×11], and [9×9×9], respectively.
-
Calculations have been performed using the projector augmented-wave method as implemented in the VASP code . For the exchange-correlation functional the generalized gradient approximation (GGA, PBE) was used. For the energy vs. volume curves the energy cutoff for the plane waves was set to 250eV and the Brillouin zone integration was performed using the Monkhorst-Pack scheme with k-point meshes of [20×20×20], [10×10×10], [7×7×7], and [5×5×5], respectively. To determine the difference in vacancy formation energy at constant volume and zero pressure an energy cutoff of 350eV was used and k-point meshes of [33×33×33], [17×17×17], [11×11×11], and [9×9×9], respectively.
-
-
-
-
67
-
-
71549154384
-
-
A. Vander Ven, H. C. Yu, G. Ceder, and K. Thornton, Prog. Mater. Sci. 55, 61 2010.
-
(2010)
Prog. Mater. Sci.
, vol.55
, pp. 61
-
-
Vander Ven, A.1
Yu, H.C.2
Ceder, G.3
Thornton, K.4
-
68
-
-
80053583503
-
-
M. Muzyk, D. Nguyen-Manh, K. J. Kurzydłowski, N. L. Baluc, and S. L. Dudarev, Phys. Rev. B 84, 104115 2011.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 104115
-
-
Muzyk, M.1
Nguyen-Manh, D.2
Kurzydłowski, K.J.3
Baluc, N.L.4
Dudarev, S.L.5
-
69
-
-
78650307064
-
-
E. del Rio, J. M. Sampedro, H. Dogo, M. J. Caturla, M. Caro, A. Caro, and J. M. Perlado, J. Nucl. Mater. 408, 18 2011.
-
(2011)
J. Nucl. Mater.
, vol.408
, pp. 18
-
-
del Rio, E.1
Sampedro, J.M.2
Dogo, H.3
Caturla, M.J.4
Caro, M.5
Caro, A.6
Perlado, J.M.7
-
70
-
-
0000214080
-
-
A. Zunger, S. H. Wei, L. G. Ferreira, and J. Bernard, Phys. Rev. Lett. 65, 353 1990.
-
(1990)
Phys. Rev. Lett.
, vol.65
, pp. 353
-
-
Zunger, A.1
Wei, S.H.2
Ferreira, L.G.3
Bernard, J.4
-
75
-
-
84892478464
-
-
Generalized gradient approximation projector augmented wave pseudopotentials as implemented in VASP were used with collinear spin polarization. All structures are fully relaxed. Structures are deemed converged when the magnitude of the largest atomic force is 20meV/Å or less, and the largest stress component is less than 1kbar. With these convergence settings energy changes between the last ionic iterations are a few mueV/atom only. Reciprocal space integrations were carried out with 600 uniformly spaced Monkhorst-Pack points.
-
Generalized gradient approximation projector augmented wave pseudopotentials as implemented in VASP were used with collinear spin polarization. All structures are fully relaxed. Structures are deemed converged when the magnitude of the largest atomic force is 20meV/Å or less, and the largest stress component is less than 1kbar. With these convergence settings energy changes between the last ionic iterations are a few mueV/atom only. Reciprocal space integrations were carried out with 600 uniformly spaced Monkhorst-Pack points.
-
-
-
-
78
-
-
0013486585
-
-
R. Pawellek, M. Fähnle, C. Elsässer, K. M. Ho, and C. T. Chan, J. Phys.: Condens. Matter 3, 2451 1991.
-
(1991)
J. Phys.: Condens. Matter
, vol.3
, pp. 2451
-
-
Pawellek, R.1
Fähnle, M.2
Elsässer, C.3
Ho, K.M.4
Chan, C.T.5
-
81
-
-
0001496593
-
-
D. E. Turner, Z. Z. Zhu, C. T. Chan, and K. M. Ho, Phys. Rev. B 55, 13842 1997.
-
(1997)
Phys. Rev. B
, vol.55
, pp. 13842
-
-
Turner, D.E.1
Zhu, Z.Z.2
Chan, C.T.3
Ho, K.M.4
-
85
-
-
84892477240
-
in: Handbook of Materials Modeling
-
edited by Sidney Yip (Springer, Berlin, 2005)
-
K. Nordlund and R. Averback, in: Handbook of Materials Modeling, edited by Sidney Yip (Springer, Berlin, 2005), p. 1864.
-
-
-
Nordlund, K.1
Averback, R.2
-
86
-
-
65649090155
-
-
G. Grabowski, L. Ismer, T. Hickel, and J. Neugebauer, Phys. Rev. B 79, 134106 2009.
-
(2009)
Phys. Rev. B
, vol.79
, pp. 134106
-
-
Grabowski, G.1
Ismer, L.2
Hickel, T.3
Neugebauer, J.4
-
89
-
-
33744678467
-
-
P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 1991.
-
(1991)
Phys. Rev. B
, vol.43
, pp. 7231
-
-
Giannozzi, P.1
de Gironcoli, S.2
Pavone, P.3
Baroni, S.4
-
90
-
-
84855267453
-
-
B. Grabowski, P. Söderlind, T. Hickel, and J. Neugebauer, Phys. Rev. B 84, 214107 2011.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 214107
-
-
Grabowski, B.1
Söderlind, P.2
Hickel, T.3
Neugebauer, J.4
-
93
-
-
40149107170
-
-
A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 2008.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084714
-
-
Mattsson, A.E.1
Armiento, R.2
Paier, J.3
Kresse, G.4
Wills, J.M.5
Mattsson, T.R.6
-
94
-
-
0000917236
-
-
N. Chetty, M. Weinert, T. S. Rahman, and J. W. Devenport, Phys. Rev. B 52, 6313 1995.
-
(1995)
Phys. Rev. B
, vol.52
, pp. 6313
-
-
Chetty, N.1
Weinert, M.2
Rahman, T.S.3
Devenport, J.W.4
-
95
-
-
0037299138
-
-
K. Carling, G. Wahnström, T. Mattson, N. Sandberg, and G. Grimvall, Phys. Rev. B 67, 054101 2003.
-
(2003)
Phys. Rev. B
, vol.67
, pp. 054101
-
-
Carling, K.1
Wahnström, G.2
Mattson, T.3
Sandberg, N.4
Grimvall, G.5
-
96
-
-
44649096556
-
-
M. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Z. K. Liu, and C. Wolverton, Phys. Rev. Lett. 100, 215901 2008.
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 215901
-
-
Mantina, M.1
Wang, Y.2
Arroyave, R.3
Chen, L.Q.4
Liu, Z.K.5
Wolverton, C.6
-
107
-
-
0004042017
-
Lecture Notes on Equilibrium Point Defects and Thermophysical Properties of Metals
-
World Scientific, Singapore, 2000).
-
Y. Kraftmakher, Lecture Notes on Equilibrium Point Defects and Thermophysical Properties of Metals (World Scientific, Singapore, 2000).
-
-
-
Kraftmakher, Y.1
-
108
-
-
0001461825
-
-
O. G. Randl, G. Vogl, W. Petry, B. Hennion, B. Sepiol, and K. Nembach, J. Phys.: Condens. Matter 7, 5983 1995.
-
(1995)
J. Phys.: Condens. Matter
, vol.7
, pp. 5983
-
-
Randl, O.G.1
Vogl, G.2
Petry, W.3
Hennion, B.4
Sepiol, B.5
Nembach, K.6
-
109
-
-
0022677468
-
-
H. Lafi, M. Dirand, L. Bouirden, J. Hertz, D. Weber, and P. Lesbats, Acta Metall. 34, 425 1986.
-
(1986)
Acta Metall.
, vol.34
, pp. 425
-
-
Lafi, H.1
Dirand, M.2
Bouirden, L.3
Hertz, J.4
Weber, D.5
Lesbats, P.6
-
114
-
-
0000510512
-
-
T. Hehenkamp, W. Berger, J. E. Kluin, C. Lüdecke, and J. Wolff, Phys. Rev. B 45, 1998 1992.
-
(1992)
Phys. Rev. B
, vol.45
, pp. 1998
-
-
Hehenkamp, T.1
Berger, W.2
Kluin, J.E.3
Lüdecke, C.4
Wolff, J.5
-
115
-
-
0000620222
-
-
K. Mosig, J. Wolff, J. Kluin, and T. Hehenkamp, J. Phys.: Condens. Matter 4, 1447 1992.
-
(1992)
J. Phys.: Condens. Matter
, vol.4
, pp. 1447
-
-
Mosig, K.1
Wolff, J.2
Kluin, J.3
Hehenkamp, T.4
-
116
-
-
84892481651
-
PhD Thesis, University of Göttingen
-
K. Mosig, PhD Thesis, University of Göttingen 1993.
-
(1993)
-
-
Mosig, K.1
-
117
-
-
84892477737
-
PhD Thesis, University of Göttingen
-
R. Kerl, PhD Thesis, University of Göttingen 1994.
-
(1994)
-
-
Kerl, R.1
-
118
-
-
84902719624
-
PhD Thesis, University of Göttingen
-
H. Scholz, PhD Thesis, University of Göttingen 2001.
-
(2001)
-
-
Scholz, H.1
-
119
-
-
84868202101
-
-
W. Sprengel, B. Oberdorfer, E. Steyskal, and R. Würschum, J. Mater. Sci. 47, 7921 2012.
-
(2012)
J. Mater. Sci.
, vol.47
, pp. 7921
-
-
Sprengel, W.1
Oberdorfer, B.2
Steyskal, E.3
Würschum, R.4
-
122
-
-
84892477716
-
Point Defects in Metals in Thermal Equilibrium, Springer Proceedings in Physics
-
(Springer, Berlin/Heidelberg, 1986).
-
W. Trost, K. Differt, K. Maier, and A. Seeger, Point Defects in Metals in Thermal Equilibrium, Springer Proceedings in Physics, Vol. 10 (Springer, Berlin/Heidelberg, 1986).
-
, vol.10
-
-
Trost, W.1
Differt, K.2
Maier, K.3
Seeger, A.4
-
125
-
-
0000650719
-
-
H. Kauppinen, C. Corbel, K. Skog, K. Saarinen, T. Laine, P. Hautojarvi, P. Desgardin, and E. Ntsoenzok, Phys. Rev. B 55, 9598 1997.
-
(1997)
Phys. Rev. B
, vol.55
, pp. 9598
-
-
Kauppinen, H.1
Corbel, C.2
Skog, K.3
Saarinen, K.4
Laine, T.5
Hautojarvi, P.6
Desgardin, P.7
Ntsoenzok, E.8
-
126
-
-
4344559523
-
-
J. Dagata, F. Perez-Murano, C. Martin, H. Kuramochi, and H. Yokoyama, J. Appl. Phys. 96, 2386 2004.
-
(2004)
J. Appl. Phys.
, vol.96
, pp. 2386
-
-
Dagata, J.1
Perez-Murano, F.2
Martin, C.3
Kuramochi, H.4
Yokoyama, H.5
-
128
-
-
33846302397
-
-
H. Bracht, H. Silvestri, I. Sharp, and E. Haller, Phys. Rev. B 75, 035211 2007.
-
(2007)
Phys. Rev. B
, vol.75
, pp. 035211
-
-
Bracht, H.1
Silvestri, H.2
Sharp, I.3
Haller, E.4
-
131
-
-
84892488585
-
-
H. Schaefer, R. Gugelmeier, M. Schmolz, and A. Seeger, Mater. Sci. Forum 16/18, 111 1987.
-
(1987)
Mater. Sci. Forum
, vol.16-18
, Issue.111
-
-
Schaefer, H.1
Gugelmeier, R.2
Schmolz, M.3
Seeger, A.4
-
137
-
-
5644265128
-
-
M. Fluss, L. Smedskjaer, B. Chakraborty, and M. Chason, J. Phys. F, Metal Phys. 13, 817 1983.
-
(1983)
J. Phys. F, Metal Phys.
, vol.13
, pp. 817
-
-
Fluss, M.1
Smedskjaer, L.2
Chakraborty, B.3
Chason, M.4
-
143
-
-
0040378399
-
-
V. Kirillin, A. Sheindlin, V. Chekhovskoi, and I. Zhukova, High Temp. 5, 1016 1967.
-
(1967)
High Temp.
, vol.5
, pp. 1016
-
-
Kirillin, V.1
Sheindlin, A.2
Chekhovskoi, V.3
Zhukova, I.4
-
144
-
-
0002612884
-
-
A. Cezairliyan, M. Morse, H. Berman, and C. Beckett, J. Res. Natl. Bur. Stand. A 74, 65 1970.
-
(1970)
J. Res. Natl. Bur. Stand. A
, vol.74
, pp. 65
-
-
Cezairliyan, A.1
Morse, M.2
Berman, H.3
Beckett, C.4
|