First-Principles Calculation of Carbides in Niobium Microalloyed Medium and High Carbon Steels

Dong Wang; Jian Chun Cao; Xiao Long Zhou; Dong Wei Zhao; Lei Deng

doi:10.4028/www.scientific.net/AMR.468-471.1798

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 468-471First-Principles Calculation of Carbides in...

First-Principles Calculation of Carbides in Niobium Microalloyed Medium and High Carbon Steels

Abstract:

The binding energies, formation energies and DOS (density of state) of several carbides(Fe₃C, Fe₂C, Fe₅C₂, NbC) in Nb micro-alloyed steels are investigated using the first-principle pseudo potential plane-wave method. The results show that the structure type with the strongest alloying ability and the highest structure stability is NbC with fcc structure. After compared the DOS of these different structure types, the results show that the discrepancy in structural stability of carbides can be attributed to the difference in the bonding electron numbers at Feimi level. The less the valence electrons at Feimi level are, the better the structural stability of carbides. Therefore, the theory predicts that the existence form of Nb in medium and high carbon steels are the same as low carbon steels. Nb is still the effective alloying element in medium and high carbon steels.

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Periodical:

Advanced Materials Research (Volumes 468-471)

Pages:

1798-1801

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.468-471.1798

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Online since:

February 2012

Authors:

Dong Wang, Jian Chun Cao, Xiao Long Zhou, Dong Wei Zhao, Lei Deng

Keywords:

Binding Energy, Carbide, Density of States (DOS), First-Principle, Formation Energy, Niobium Steel

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