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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
physics and astronomy
Crystalline, electronic, and magnetic structures of θ- Fe
3
C, χ- Fe
5
C
2
, and η- Fe
2
C from first principle calculation
Journal of Applied Physics, Volume 99, No. 9, Article 093508, Year 2006
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Description
First principle calculations have been performed to study the crystalline, electronic, and magnetic structures of three iron-carbide systems: θ- Fe3 C, χ- Fe5C2, and η- Fe2C. The Kohn-Sham equations were solved by applying the full-potential linearized augmented plane wave method. The generalized gradient approximation in the Perdew-Wang formalism was used to the exchange and correlation energy functional. The internal positions of atoms within the unit cell were optimized and the ground state properties such as lattice parameter and bulk modulus were calculated. The results are compared with experimental data when available. Comparison of the two metastable systems χ- Fe5C2 and η- Fe 2C shows that the last one has lower formation energy; this is corroborated by the formation sequence observed during tempering. The electronic structures of the three carbides were then studied and the magnetic moments calculated by means of electronic spin-resolved density of state calculations at their equilibrium lattice constants and optimized internal parameters. © 2006 American Institute of Physics.
Authors & Co-Authors
Faraoun, Houda I.
France, Belfort
Université de Technologie de Belfort-montbéliard
Zhang, Yudong
China, Shenyang
Key Laboratory of Electromagnetic Processing of Materials, Liaoning Province, Northeastern University
China, Shenyang
Shenyang Aerospace University
Esling, Claude
France, Metz
Laboratoire D'étude Des Microstructures et de Mécanique Des Matériaux
Aourag, Hafid
Algeria, Tlemcen
Université Abou Bekr Belkaid Tlemcen
Statistics
Citations: 115
Authors: 4
Affiliations: 5
Identifiers
Doi:
10.1063/1.2194118
ISSN:
00218979