Effect of molybdenum on interfacial properties of titanium carbide reinforced Fe composite

This study shows that the mechanical strength of the composite of Fe matrix and titanium carbide (TiC) ceramic particles is significantly enhanced with addition of molybdenum (Mo) atoms. TiC reinforced Fe (Fe-0.2C-7Mn) composites with and without Mo were fabricated by a liquid pressing infiltration (LPI) process and the effect of Mo on interfacial properties of TiC–Fe composite was investigated using atomic probe tomography (APT) analysis, molecular dynamics (MD) simulations, first-principle density functional theory (DFT), and thermodynamic calculations. First, DFT calculations showed that total energies of the Mo-doped TiC–Fe superlattices strongly depend on the position of Mo defects, and are minimized when the Mo atom is located at the TiC/Fe interface, supporting the probable formation of MoC-like interphase at the TiC/Fe interface region. Then, APT analysis confirmed the DFT predictions by finding that about 6.5 wt.% Mo is incorporated in the TiC–Fe(Mo) composite and that sub-micrometer thick (Ti,Mo)C interphase is indeed formed near the interface. The MD simulations show that Mo atoms migrate to the Mo-free TiC–Fe interface at elevated temperatures and the mechanical strength of the interface is considerably enhanced, which is in good agreement with experimental observations.