Abstract
The structural, electronic, and magnetic properties and the enthalpy of formation of iron borocementites Fe3C1−x Bx (x= 0, 0.25, 0.50, 0.75, 1.00) are analyzed using ab initio calculations in the framework of the electron density functional theory. It is found that the unit cell parameter a of the orthorhombic lattice increases linearly and the parameters b and c decrease as the boron concentration increases. The density of states at the Fermi level changes only slightly, and the main variations in the band structure occur in the region of the bottom of the valence bands. The magnetic moment of the iron atoms and the total magnetization and stability of the Fe3C1−x Bx phases increase linearly with an increase in the boron concentration.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. E. Nicholson, Trans. Am. Inst. Min., Metall. Pet. Eng. 209, 1 (1957).
I. S. Koifman, V. A. Egorshina, and G. V. Laskova, Met. Sci. Heat Treat. 2, 141 (1969).
G. Kresse and D. Joubert, Phys. Rev. B: Condens. Matter 59, 1758 (1999).
E. J. Fasiska and G. A. Jeffry, Acta Crystallogr. 19, 463 (1965).
I. G. Wood, L. Vocadlo, K. S. Knight, D. P. Dobson, W. G. Marshall, G. D. Price, and J. Brodholt, J. Appl. Crystallogr. 37, 82 (2004).
S. Nagakura, J. Phys. Soc. Jpn. 16, 1213 (1961).
W. C. Chiou and E. A. Carter, Surf. Sci. 530, 87 (2003).
N. I. Medvedeva, L. E. Kar’kina, and A. L. Ivanovskii, Fiz. Met. Metalloved. 96(5), 16 (2003) [Phys. Met. Metallogr. 96 (5), 452 (2003)].
I. R. Shein, N. I. Medvedeva, and A. L. Ivanovskii, Physica B (Amsterdam) 371, 126 (2006).
N. I. Medvedeva, L. E. Kar’kina, and A. L. Ivanovskiĭ, Fiz. Tverd. Tela (St. Petersburg) 48(1), 17 (2006) [Phys. Solid State 48 (1), 15 (2006)].
N. I. Medvedeva, L. E. Kar’kina, and A. L. Ivanovskii, Fiz. Met. Metalloved. 101(5), 479 (2006) [Phys. Met. Metallogr. 101 (5), 440 (2006)].
H. Bernas, I. A. Campbell, and R. Fruchart, J. Phys. Chem. Solids 28, 17 (1967).
H. Bernas and I. A. Campbell, Phys. Lett. A 24, 74 (1967).
M. Umemoto, Y. Todaka, T. Takahashi, P. Tokumiya, and K. Tsuchiya, Mater. Sci. Eng., A 375–377, 894 (2004).
G. V. Samsonov and N. M. Vinnitskii, Handbook of Refractory Compounds (Metallurgiya, Moscow, 1976; Plenum, New York, 1980).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © N.I. Medvedeva, I.R. Shein, O.Yu. Gutina, A.L. Ivanovskiĭ, 2007, published in Fizika Tverdogo Tela, 2007, Vol. 49, No. 12, pp. 2192–2195.
Rights and permissions
About this article
Cite this article
Medvedeva, N.I., Shein, I.R., Gutina, O.Y. et al. Simulation of the structural, electronic, and magnetic properties of Fe3C1−x Bx borocementites. Phys. Solid State 49, 2298–2302 (2007). https://doi.org/10.1134/S106378340712013X
Received:
Issue Date:
DOI: https://doi.org/10.1134/S106378340712013X