Effects of alloying elements M (Mn, Cr, Mo, Ni, Cu, and Si) on interface behavior of TiC(002)/Fe(011)

Abstract

Improving interfacial bonding and alloying design are effective strategies for enhancing mechanical properties of particle-reinforced steel matrix composites (SMCs). This study prepared SMCs with uniformly distributed TiC_P in matrix using master alloying method. The TiC(002)/Fe(011) interface model was established based on the orientation relationship of (011)_Fe//(002)_TiC, and [100]_Fe//[100]_TiC. The effects of single and co-doping of alloying elements (Mn, Cr, Mo, Ni, Cu and Si) on the interface bonding behavior of TiC/Fe in composites were investigated in conjunction with first-principles. The results demonstrate that the interface between TiC and matrix is continuous and stable. Compared to the undoped TiC/Fe interface, single-doping Mn, Cr, and Mo can improve the stability of TiC/Fe interface and enhance tensile strength. Conversely, single-doping with Ni, Cu, and Si reduced the interface stability and marginally reduces tensile strength. Relative to the undoped and singly Ni-doped TiC/Fe interfaces, the co-doping Ni-Mo boosts binding energy and separation work at the TiC/Fe interface, which is conducive to the interface bonding between TiC_P and matrix, and thus improves the mechanical properties of composites. Thus, in the alloying design of TiC particle-reinforced low-alloy SMCs, incorporating Mn, Cr, Mo, and Ni into matrix can enhance the overall mechanical properties of composites.

Keywords

TiC particle-reinforced steel matrix composites / alloying elements / first-principles / interface behavior / co-doping

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Central South University