Thermodynamic modeling of chromium: Strong and weak magnetic coupling

Journal of Physics Condensed Matter

Volumn 25, Issue 42, 2013, Pages

  Kormann F ^a   Grabowski, B ^a   Soderlind P ^b   Palumbo, M ^c   Fries, S G ^c   Hickel, T ^a   Neugebauer, J ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM; ENTROPY; FREE ENERGY; MAGNETIC COUPLINGS; MAGNETISM; MOLECULAR DYNAMICS; MONTE CARLO METHODS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; FIRST PRINCIPLES METHOD; MAGNETIC CONTRIBUTION; MAGNETIC FREE ENERGY; NEAREST NEIGHBOR HEISENBERG MODELS; QUANTUM MONTE CARLO METHODS; STATISTICAL CONCEPTS; THERMODYNAMIC PREDICTIONS;

HAMILTONIANS;

EID: 84885164132     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/42/425401     Document Type: Article

References (65)

1. Andersson J-O 1985 Int. J. Thermophys. 6 411
2. Xiong W, Selleby M, Chen Q, Odqvist J and Du Y 2010 Crit. Rev. Solid State Mater. Sci. 35 125
3. Palumbo M, Fries S G, Körmann F, Hickel T, Dal Corso A and Neugebauer J 2013 in preparation
4. Lavrentiev M Y, Nguyen-Manh D and Dudarev S L 2010 Phys. Rev. B 81 184202
5. Fawcett E 1988 Rev. Mod. Phys. 60 209
6. Young C Y and Sokoloff J B 1974 J. Phys. F: Met. Phys. 4 1304
7. White G K and Andrikidis C 1996 Phys. Rev. B 53 8145
8. Dubrovinskaia N, Dubrovinsky L, Saxena S and Sundman B 1999 CALPHAD 21 497
9. Grimvall G, Häglund J and Guillermet A F 1993 Phys. Rev. B 47 15338
10. Barker A S and Ditzenberger J A 1970 Phys. Rev. B 1 4378
11. Jaramillo R, Feng Y, Lang J C, Islam Z, Srajer G, Rønnow H M, Littlewood P B and Rosenbaum T F 2008 Phys. Rev. B 77 184418
12. Jaramillo R, Feng Y, Lang J C, Islam Z, Srajer G, Littlewood P B, McWhan D B and Rosenbaum T F 2009 Nature 459 405
13. Fincher C R, Shirane G and Werner S A 1981 Phys. Rev. B 24 1312
14. Hayden S M, Doubble R, Aeppli G, Perring T G and Fawcett E 2000 Phys. Rev. Lett. 84 999
15. Grier B H, Shirane G and Werner S A 1985 Phys. Rev. B 31 2892
16. Krauss F 1958 Z. Met.kd. 49 386
17. Grube G and Knabe R 1936 Z. Elektrochem. 42 793
18. McGuire T R and Kriessman C J 1952 Phys. Rev. 85 452
19. Grabowski B, Ismer L, Hickel T and Neugebauer J 2009 Phys. Rev. B 79 134106
20. Grabowski B, Söderlind P, Hickel T and Neugebauer J 2011 Phys. Rev. B 21 214107
21. Körmann F, Dick A, Grabowski B, Hallstedt B, Hickel T and Neugebauer J 2008 Phys. Rev. B 78 033102
22. Körmann F, Dick A, Hickel T and Neugebauer J 2010 Phys. Rev. B 81 134425
23. Körmann F, Dick A, Hickel T and Neugebauer J 2011 Phys. Rev. B 83 165114
24. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
25. Blöchl P E 1994 Phys. Rev. B 50 17953
26. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
27. Dick A, Körmann F, Hickel T and Neugebauer J 2011 Phys. Rev. B 84 125101
28. Hallstedt B, Djurovic D, von Appen J, Dronskowski R, Dick A, Körmann F, Hickel T and Neugebauer J 2010 CALPHAD 34 129
29. Pajda M, Kudrnovsky J, Turek I, Drchal V and Bruno P 2001 Phys. Rev. B 64 174402
30. Körmann F, Dick A, Hickel T and Neugebauer J 2009 Phys. Rev. B 79 184406
31. Ruban A V, Khmelevskyi S, Mohn P and Johansson B 2007 Phys. Rev. B 75 054402
32. Albuquerque A et al 2007 J. Magn. Magn. Mater. 310 1187
33. Turek I, Kudrnovský J, Diviš M, Franek P, Bihlmayer G and Blügel S 2003 Phys. Rev. B 68 224431
34. Klaver T P C, Drautz R and Finnis M W 2006 Phys. Rev. B 74 094435 (Pubitemid 44488516)
35. Lavrentiev M Y, Soulairol R, Fu C-C, Nguyen-Manh D and Dudarev S L 2011 Phys. Rev. B 84 144203
36. Dubrovinskaia N, Dubrovinsky L, Saxena S and Sundman B 1997 CALPHAD 21 497
37. Yaggee F, Gilbert E and Styles J 1969 J. Less-Common Met. 19 39
38. Yaggee F and Styles J 1966 77 Argonne National Laboratory Annual Progress Report for 1966 USAEC Rept. ANL-7299
39. Straumanis M and Weng C 1955 Acta Crystallogr. 8 367
40. Shevlin T and Hauck C 1954 vol 1, 45, US Air Force Rept. WADC-TR-54-173 as quoted by Touloukian et al [42]
41. Ishikawa Y, Hoshino S and Endoh Y 1967 J. Phys. Soc. Japan 22 1221
42. Touloukian Y S, Kirby R K, Taylor R E and Desai P D 1975 Thermophysical Properties of Matter vol 12 (New York: IFI/Plenum)
43. Stankus S V 1993 Teplofiz. Vysok. Temp. 31 565
44. White G K, Roberts R B and Fawcett E 1986 J. Phys. F: Met. Phys. 16 449
45. Müller S I and Dunner P 1965 Z. Naturforsch. A 20 1225
46. Lucks C F and Deem H W 1975 unpublished (Data quoted by Touloukian et al)
47. Jaeger F and Rosenbohm M 1934 Proc. Acad. Sci. Amsterdam 34 489
48. Martin H A 1958 unpublished (Data quoted by Krauss et al)
49. Kohlhaas R, Braun M and Vollmer O 1965 Z. Naturforsch. 20 1077
50. Clusius K and Franzosini P 1962 Z. Naturforsch. 17 522
51. Simon F and Ruhemannand M 1927 Z. Phys. Chem. 129 321
52. Anderson C 1937 J. Am. Chem. Soc. 59 488
53. Armstrong L and Smith H 1950 Can. J. Res. 28 51
54. Estermann I, Friedberg S and Goldman J 1952 Phys. Rev. 87 582
55. Rayne J and Kemp W 1956 Phil. Mag. 1 918
56. Beaumont R H, Chihara H and Morrison J A 1960 Phil. Mag. 5 188
57. Kalsevich G, Gel'd P and Krentis R 1965 Zh. Fiz. Khim. 39 2999
58. Kemeny T, Fogarassy B, Arajs S and Moyer C 1979 Phys. Rev. B 19 2975
59. Williams I, Gopal E and Street R 1979 J. Phys. F: Met. Phys. 9 431
60. Dinsdale A 1991 CALPHAD 15 317
61. Grabowski B, Hickel T and Neugebauer J 2007 Phys. Rev. B 76 024309
62. Cottenier S, Vries B D, Meersschaut J and Rots M 2002 J. Phys.: Condens. Matter 14 3275 (Pubitemid 34307814)
63. Hafner R, Spišák D, Lorenz R and Hafner J 2002 Phys. Rev. B 65 184432
64. Staunton J B, Poulter J, Ginatempo B, Bruno E and Johnson D D 1999 Phys. Rev. Lett. 82 3340
65. Savrasov S Y 1998 Phys. Rev. Lett. 81 2570