Role of carbon and nitrogen in Fe2C and Fe2N from first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 9, 2011, Pages

  Fang, C M ^a,b   Van Huis, M A ^b,c   Jansen, J ^b   Zandbergen, H W ^b  

^a MATERIALS INNOVATION INSTITUTE M2I   (Netherlands)

^b DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80053577799     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.094102     Document Type: Article

References (43)

1. K. H. Lo, C. H. Shek, and J. K. L. Lai, Mater. Sci. Eng. Rep. MIGIEA 0927-796X 10.1016/j.mser.2009.03.001 65, 39 (2009).
2. S. Nagakura and S. Oketani, Trans. Iron Steel Inst. Jpn. 8, 265 (1968).
3. W. P. Tong, H. Zhang, J. Sun, L. Zuo, and J. C. He, J. Mater. Res. TISJBB 0884-2914 10.1557/jmr.2010.0279 25, 2082 (2010).
4. W. P. Tong, N. R. Ta, Z. B. Wang, J. Lu, and K. Lu, Science SCIEAS 0036-8075 10.1126/science.1080216 299, 686 (2003). (Pubitemid 36163377)
5. B. Eck, R. Dronskowski, M. Takahashi, and S. Kikkawa, J. Mater. Chem. JMACEP 0959-9428 10.1039/a809935i 9, 1527 (1999).
6. A. Leineweber, H. Jacobs, F. Hüning, H. Lueken, H. Schilder, and W. Kockelmann, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(99)00150-4 288, 79 (1999).
7. H. J. Goldschmidt, J. Iron Steel Inst. 160, 345 (1948).
8. S. Nagakuri and K. Tanehashi, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.25.840 25, 840 (1968).
9. G. Hägg, J. Iron Steel Inst. 130, 439 (1934).
10. K. J. Jack, Proc. R. Soc. London A PRLAAZ 1364-5021 10.1098/rspa.1948. 0100 195, 34 (1948).
11. K. J. Jack, J. Iron Steel Inst. 169, 26 (1951).
12. K. J. Jack, Acta Cryst. 0365-110X 10.1107/S0365110X52001258 5, 404 (1952).
13. D. Rechenbach and H. Jacobs, J. Alloys Compd. JALCEU 0925-8388 10.1016/0925-8388(95)02097-7 235, 15 (1996). (Pubitemid 126385436)
14. C. Middendorf and W. Mader, Z. Anorg. Allg. Chem. 0044-2313 10.1002/1521-3749(200103)627:3<398::AID-ZAAC398>3.0.CO;2-B 627, 398 (2001). (Pubitemid 33237132)
15. C. Middendorf and W. Mader, Z. Metallkd. 94, 333 (2003).
16. C. Domain, C. S. Beequart, and J. Koct, Phys. Rev. B ZEMTAE 1098-0121 10.1103/PhysRevB.69.144112 69, 144112 (2004).
17. H. I. Faraoun, Y. D. Zhang, C. Esling, and H. Aourag, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2194118 99, 093508 (2006). (Pubitemid 43781930)
18. Z. Q. Lv, S. H. Sun, P. Jiang, B. Z. Wang, and W. T. Fu, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2007.10.007 42, 692 (2008).
19. J. Jang, I. G. Kim, and H. K. D. H. Bhadeshia, Scr. Mater. SCMAF7 1359-6462 10.1016/j.scriptamat.2010.03.026 63, 121 (2010).
20. C. M. Fang, M. A. van Huis, and H. W. Zandbergen, Scr. Mater. SCMAF7 1359-6462 10.1016/j.scriptamat.2010.04.042 63, 418 (2010).
21. C. M. Fang, M. A. van Huis, and H. W. Zandbergen, Scr. Mater. SCMAF7 1359-6462 10.1016/j.scriptamat.2010.08.048 64, 296 (2011).
22. S. L. Shang, A. Böttger, and Z. K. Liu, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2007.10.018 56, 719 (2008). (Pubitemid 351179426)
23. S. L. Shang and A. Böttger, Acta Mater. ACMAFD 1359-6454 10.1016/S1359-6454(03)00177-0 51, 3597 (2003).
24. M. Sifkovits, H. Smolinski, S. Hellwig, and W. Weber, J. Magn. Magn. Mater. JMMMDC 0304-8853 10.1016/S0304-8853(99)00296-6 204, 191 (1999).
25. R. Niewa, D. Rau, A. Wosylus, K. Meier, M. Hanfland, M. Wessel, R. Dronskowski, D. A. Dzivenko, R. Riedel, and U. Schwarz, Chem. Mater. 10.1021/cm802721k 21, 391 (2009).
26. D. W. Boukhvalov, Yu. N. Gornostyrev, M. I. Katsnelson, and A. I. Lichtenstein, Phys. Rev. Lett. CMATEX 0031-9007 10.1103/PhysRevLett.99.247205 99, 247205 (2007). (Pubitemid 350276621)
27. J. W. Morris Jr., Science SCIEAS 0036-8075 10.1126/science.1158994 320, 1022 (2008). (Pubitemid 351929539)
28. Y. Kimura, T. Inoue, F. X. Yin, and K. Tsuzaki, Science SCIEAS 0036-8075 10.1126/science.1156084 320, 1057 (2008). (Pubitemid 351929543)
29. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
30. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
31. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
32. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 54, 1758 (1999).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
34. C. Amador, W. R. Lambrecht, and B. Segall, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.1870 46, 1870 (1992).
35. C. M. Fang, M. A. van Huis, M. H. F. Sluiter, and H. W. Zandbergen, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2010.01.025 58, 2968 (2010).
36. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
37. C. M. Fang, M.A. van Huis, and H. W. Zandbergen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.224108 80, 224108 (2009).
38. C. M. Fang, M. H. F. Sluiter, M. A. van Huis, C. K. Ande, and H.W. Zandbergen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.055503 105, 055503 (2010).
39. Handbook of Chemistry and Physics, 90 th ed. (CRC Press/Taylor and Francis, Boca Raton, FL, 2010), Sec. 9, p. 77.
40. R. F. W. Bader, T. T. Nguyen-Dang, and Y. Tal, Rep. Prog. Phys. 0034-4885 10.1088/0034-4885/44/8/002 44, 893 (1981).
41. R. F. W. Bader, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp981794v 102, 7314 (1998).
42. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. 10.1016/j.commatsci.2005.04.010 36, 254 (2006). (Pubitemid 44382438)
43. W. Tang, E. Sanville, and G. Henkelman, J. Phys. Condens. Matter CMMSEM 0953-8984 10.1088/0953-8984/21/8/084204 21, 084204 (2009).