Journal
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
Volume 43A, Issue 11, Pages 4436-4444Publisher
SPRINGER
DOI: 10.1007/s11661-012-1229-y
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Funding
- Materials innovation institute M2i [MC5.05239]
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The control of carbide formation is crucial for the development of advanced low-alloy steels. Hence, it is of great practical use to know the (de)stabilization of carbides by commonly used alloying elements. Here, we use ab initio density functional theory (DFT) calculations to calculate the stabilization offered by common alloying elements (Al, Si, P, S, Ti, V, Cr, Mn, Ni, Co, Cu, Nb, Mo, and W) to carbides relevant to low-alloy steels, namely cementite Hagg and eta-carbide . All alloying elements are considered on the Fe sites of the carbides, whereas Al, Si, P, and S are also considered on the C sites. To consider the effect of larger supercell size on the results of (de)stabilization, we use both 1 x 1 x 1 and 2 x 2 x 2 supercells in the case of.
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