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The effect of carbon on the electronic structure of FeNi alloys with a stacking fault
Author(s) -
Jasen P.,
González E.,
González G.,
Moro L.,
Juan A.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844199
Subject(s) - materials science , stacking , carbide , stacking fault , crystallography , atom (system on chip) , alloy , octahedron , metal , impurity , carbon fibers , electronic structure , density functional theory , grain boundary , metallurgy , crystal structure , chemistry , computational chemistry , dislocation , microstructure , composite material , organic chemistry , computer science , composite number , embedded system
The bonding of C to Fe and Ni in Fe 50 Ni 50 (L1 0 ) alloy with a stacking fault (SF) is analyzed using density functional calculations (DFT). The changes in the electronic structure of the bulk alloy upon SF introduction and after C absorption is addressed. C locates in an octahedral site with Ni atoms in its base and capped with Fe atoms. The Fe–Ni and Ni–Ni bonding decrease while the Fe–Fe bonding increases when the SF is introduced. The effect of C is to reduce the Fe–Ni and Ni–Ni overlap population (OP) up to 75% of its original value, while the Fe–Fe OP only changes by 3.6%. Both Fe and Ni bond to C atom at a distance of 1.80 Å, which is close to that in Fe and Ni carbides metallic, clusters or C as a impurity at grain boundaries or dislocations. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)