Phase stabilities at a glance: Stability diagrams of nickel dipnictides

Journal of Chemical Physics

Volumn 139, Issue 21, 2013, Pages

  Bachhuber, F ^a,b   Rothballer, J ^a   Sohnel T ^b,c   Weihrich, R ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b UNIVERSITY OF AUCKLAND   (New Zealand)

^c MASSEY UNIVERSITY   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STABILITY; ENERGETIC STABILITY; EXCHANGE AND CORRELATION; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; STABILITY DIAGRAM; STRUCTURAL FRAGMENTS; STRUCTURE PREDICTION;

PHASE STABILITY; SULFIDE MINERALS;

GRAPHIC METHODS;

EID: 84903369122     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4832698     Document Type: Article

References (66)

1. G. J. Snyder and E. S. Toberer, Nature Mater. 7, 105 (2008). 10.1038/nmat2090
2. T. Nilges, O. Osters, M. Bawohl, J. L. Bobet, B. Chevalier, R. Decourt, and R. Weihrich, Chem. Mater. 22, 2946 (2010). 10.1021/cm100269a
3. M. Jansen, Angew. Chem., Int. Ed. 41, 3746 (2002). 10.1002/1521- 3773(20021018)41:20<3746::AID-ANIE3746>3.0.CO;2-2
4. A. R. Oganov and C. W. Glass, J. Chem. Phys. 124, 244704 (2006). 10.1063/1.2210932
5. R. P. Stoffel, C. Wessel, M. W. Lumey, and R. Dronskowski, Angew. Chem., Int Ed. 49, 5242 (2010). 10.1002/anie.200906780
6. M. Wessel and R. Dronskowski, J. Am. Chem. Soc. 132, 2421 (2010). 10.1021/ja910570t
7. O. Osters, T. Nilges, F. Bachhuber, F. Pielnhofer, R. Weihrich, M. Schoneich, and P. Schmidt, Angew. Chem., Int. Ed. 51, 2994 (2012). 10.1002/anie.201106479
8. X. W. Zhang, L. P. Yu, A. Zakutayev, and A. Zunger, Adv. Funct. Mater. 22, 1425 (2012). 10.1002/adfm.201102546
9. R. Weihrich, S. F. Matar, E. Betranhandy, and V. Eyert, Solid State Sci. 5, 701 (2003). 10.1016/S1293-2558(03)00057-8
10. R. Weihrich, V. Eyert and S. F. Matar, Chem. Phys. Lett. 373, 636 (2003). 10.1016/S0009-2614(03)00674-2
11. R. Weihrich, D. Kurowski, A. C. Stuckl, S. F. Matar, F. Rau, and T. Bernert, J. Solid State Chem. 177, 2591 (2004). 10.1016/j.jssc.2004.03.031
12. M. Meier and R. Weihrich, Chem. Phys. Lett. 461, 38 (2008). 10.1016/j.cplett.2008.05.030
13. F. Bachhuber, J. Rothballer, F. Pielnhofer and R. Weihrich, Z. Anorg. Allg. Chem. 636, 2043 (2010). 10.1002/zaac.201008013
14. F. Bachhuber, J. Rothballer, F. Pielnhofer, and R. Weihrich, J. Chem. Phys. 135, 124508 (2011). 10.1063/1.3633951
15. F. Bachhuber, J. Rothballer, T. Söhnel, and R. Weihrich, Z. Anorg. Allg. Chem. 638, 1612 (2012). 10.1002/zaac.201204091
16. G. Bergerhoff and I. D. Brown, Crystallographic Databases (International Union of Crystallography, Chester, 1987).
17. A. Belsky, M. Hellenbrandt, V. L. Karen, and P. Luksch, Acta Crystallogr., Sect. B: Struct. Sci. 58, 364 (2002). 10.1107/S0108768102006948
18. V. Eyert, K. H. Hock, S. Fiechter, and H. Tributsch, Phys. Rev. B 57, 6350 (1998). 10.1103/PhysRevB.57.6350
19. I. Opahle, K. Koepernik, and H. Eschrig, Phys. Rev. B 60, 14035 (1999). 10.1103/PhysRevB.60.14035
20. J. von Appen, M. W. Lumey, and R. Dronskowski, Angew. Chem., Int. Ed. 45, 4365 (2006). 10.1002/anie.200600431
21. C. Villevieille, C. M. Ionica-Bousquet, J. C. Jumas, and L. Monconduit, Hyperfine Interact. 187, 71 (2008). 10.1007/s10751-008-9865-8
22. W. N. Stassen and R. D. Heyding, Can. J. Chem. 46, 2159 (1968). 10.1139/v68-351
23. H. Holseth and A. Kjekshus, Acta Chem. Scand. 22, 3273 (1968). 10.3891/acta.chem.scand.22-3273
24. M. E. Fleet, Am. Mineral. 57, 1 (1972).
25. A. Kjekshus, P. G. Peterzens, T. Rakke, and A. F. Andresen, Acta Chem. Scand. 33a, 469 (1979). 10.3891/acta.chem.scand.33a-0469
26. S. Kaiman, Geological Series 51 (University of Toronto Studies, 1947), p. 49.
27. S. L. Bennett and R. D. Heyding, Can. J. Chem. 44, 3017 (1966). 10.1139/v66-444
28. H. Holseth and A. Kjekshus, Acta Chem. Scand. 22, 3284 (1968). 10.3891/acta.chem.scand.22-3284
29. A. Kjekshus, T. Rakke, and A. F. Andresen, Acta Chem. Scand. 28a, 996 (1974). 10.3891/acta.chem.scand.28a-0996
30. A. Kjekshus and T. Rakke, Acta Chem. Scand. 31a, 517 (1977). 10.3891/acta.chem.scand.31a-0517
31. R. A. Munson, Inorg. Chem. 7, 389 (1968). 10.1021/ic50060a047
32. P. C. Donohue, T. A. Bither, and H. S. Young, Inorg. Chem. 7, 998 (1968). 10.1021/ic50063a031
33. M. Rosenqvist, Acta Metall. 1, 761 (1953). 10.1016/0001-6160(53)90040-6
34. H. Holseth, A. Kjekshus, and A. F. Andresen, Acta Chem. Scand. 24, 3309 (1970). 10.3891/acta.chem.scand.24-3309
35. H. Takizawa, K. Uheda, and T. Endo, Intermetallics 8, 1399 (2000). 10.1016/S0966-9795(00)00091-1
36. E. Larsson, Ark. Kemi 23, 335 (1965).
37. S. V. Orishchin, V. S. Babizhetskii, and Y. B. Kuz'ma, Crystallogr. Rep. 45, 894 (2000). 10.1134/1.1327645
38. E. Gregoryanz, C. Sanloup, M. Somayazulu, J. Badro, G. Fiquet, H. K. Mao, and R. J. Hemley, Nature Mater. 3, 294 (2004). 10.1038/nmat1115
39. J. C. Crowhurst, A. F. Goncharov, B. Sadigh, C. L. Evans, P. G. Morrall, J. L. Ferreira, and A. J. Nelson, Science 311, 1275 (2006). 10.1126/science. 1121813
40. J. C. Crowhurst, A. F. Goncharov, B. Sadigh, J. M. Zaug, D. Aberg, Y. Meng, and V. B. Prakapenka, J. Mater. Res. 23, 1 (2008). 10.1557/JMR.2008.0027
41. N. N. Zharavlev, Can. Mineral. 11, 903 (1973).
42. H. J. Wallbaum, Z Metallkd 35, 200 (1943).
43. N. N. Zhuravlev and A. A. Stepanova, Sov. Phys., Crystallogr. 7, 241 (1962).
44. S. Furuseth, K. Selte, and A. Kjekshus, Acta Chem. Scand. 19, 735 (1965). 10.3891/acta.chem.scand.19-0735
45. T. Biswas and K. Schubert, J. Less-Common Met. 19, 223 (1969). 10.1016/0022-5088(69)90099-X
46. Y. C. Bhatt and K. Schubert, Z. Metallkd. 71, 581 (1980).
47. N. E. Brese and H. G. Vonschnering, Z. Anorg. Allg. Chem. 620, 393 (1994). 10.1002/zaac.19946200302
48. A. F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R. J. Hemley, and H. K. Mao, Phys. Rev. Lett. 96, 155501 (2006). 10.1103/PhysRevLett.96.155501
49. J. Ren, J. Wang, and J. Li, J. Fuel Chem. Tech. 35, 458 (2007). 10.1016/S1872-5813(07)60029-2
50. D. D. Zhao, L. C. Zhou, Y. Du, A. J. Wang, Y. B. Peng, Y. Kong, C. S. Sha, Y. F. Ouyang, and W. Q. Zhang, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 35, 284 (2011). 10.1016/j.calphad.2011.03.002
51. Z. W. Chen, X. J. Guo, Z. Y. Liu, M. Z. Ma, Q. Jing, G. Li, X. Y. Zhang, L. X. Li, Q. Wang, Y. J. Tian, and R. P. Liu, Phys. Rev. B 75, 054103 (2007). 10.1103/PhysRevB.75.054103
52. W. Chen, J. S. Tse, and J. Z. Jiang, Solid State Commun. 150, 181 (2010). 10.1016/j.ssc.2009.10.029
53. H. R. Soni, S. D. Gupta, S. K. Gupta, and P. K. Jha, Physica B 406, 2143 (2011). 10.1016/j.physb.2011.03.018
54. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
55. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
56. G. Kresse, J. Non-Cryst. Solids 192-193, 222 (1995). 10.1016/0022- 3093(95)00355-X
57. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
58. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
59. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
60. P. E. Blochl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
61. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
62. G. Brostigen and A. Kjekshus, Acta Chem. Scand. 24, 2983 (1970). 10.3891/acta.chem.scand.24-2983
63. G. Brostigen and A. Kjekshus, Acta Chem. Scand. 24, 2993 (1970). 10.3891/acta.chem.scand.24-2993
64. A. Kjekshus and T. Rakke, Struct. Bonding (Berlin) 19, 85 (1974). 10.1007/BFb0116569
65. H. G. von Schnering and N. K. Goh, Naturwiss. 61, 272 (1974). 10.1007/BF00595664
66. G. V. Vajenine, G. Auffermann, Y. Prots, W. Schnelle, R. K. Kremer, A. Simon, and R. Kniep, Inorg. Chem. 40, 4866 (2001). 10.1021/ic010263+