1 College of Material Science and Technology, Henan University of Science and Technology, Luoyang 471003, Henan,China 2 National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials, Luoyang 471003,Henan, China 3 Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, Hebei, China
Abstract: In this work, the first-principles plane-wave pseudopotential method was used to systematically explore the mechanism of Mo on hypereutectic Fe-Cr-C alloys from the atomic scale, enriching the theoretical database of the mechanism of alloying elements for anti-wear steel materials. By constructing the crystal structure and surface model of (Fe,Cr)7C3 and MoC, the bulk characteristics of each crystal were calculated, and the atomic layer number of each surface model was determined by the surface energy criterion. On this basis, the (Fe,Cr)7C3(0001)/MoC(111) interface structure model was established, and the stability and electronic structure characteristics of the interface were calculated. The calculation results show that the 5-layer MoC(111) surface model with Mo-terminated and the 13-layer (Fe,Cr)7C3(0001) surface model should be adopted to construct the (Fe,Cr)7C3(0001)/MoC(111) interface model. By calculation, the ideal interface bonding work of the (Fe,Cr)7C3(0001)/MoC(111) interface model is 7.47J/m2, indicating that the interface is theoretically stable and the interface bonding strength is good. It shows that (Fe,Cr)7C3 can be adsorbed on MoC, and MoC as the heterogeneous nucleation core of (Fe,Cr)7C3 carbide can refine the main hard phase grains in the hypereutectic Fe-Cr-C alloy, thereby improving the wear resistance of the hypereutectic Fe-Cr-C alloy.
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2022, Vol. 36 
