Molecular Dynamics Simulation Study on Impact of Interface Chemistry on Pearlite Mechanical Response

Abstract The molecular dynamics (MD) simulation method was adopted to explore impact of interface chemistry on pearlite mechanical response Bagaryatskii orientation relationship between ferrite and cementite. By changing terminal surface types cementite at ferrite-cementite interface, this study analyzed influence peak stress plastic deformation behavior, as well strain transmission two phases (ferrite cementite) during stretching process. Two horizontal directions parallel were considered loading respectively. results show will experience inelastic due atomic slip in phase. When is FeC-Fe, the most difficult occur, shall be suppressed. At time, produces largest stress. Types direction affect systems activated ferrite. Stretching along 100 θ direction: for with Fe-FeC Fe-Fe surfaces S1 ({112} 〈111〉) system activated. While FeC-Fe pearlite, what S2 ({110} ${\left[010\right]}_{\theta 0 1 regardless surface, are Type S2. Compared system, activation makes easier pass through