Carbon Effect on Mechanical Properties in Austenitic Steels - A DFT-based Study

To study the effect of carbon interstitials in austenitic steels on plastic deformation mechanisms is the main goal of the present thesis. Using first-principlesmethods, the generalized stacking fault energy (GSFE) of C-alloyed γ-Fe is firstcalculated. The GSFE curve includes several prominent stacking fault energiesthat are fundamental for, e.g, predicting critical twinning stress and twinnability. The C effect was previously investigated in γ-Fe assuming nonmagnetic(NM) state. However, paramagnetic (PM) state with local magnetic momentson each site and total magnetization equal to zero is a more appropriate description for austenites. The Exact Muffin-Tin Orbitals (EMTO) method is capableof modelling the PM state together with the Coherent Potential Approximation (CPA). We also compare the NM GSFEs of C-alloyed γ-Fe obtained fromEMTO and Vienna Ab initio Simulation Package (VASP) to evaluate the performance of EMTO on handling the C-interstitial structure. The EMTO resultsare verified to fit reasonably well with VASP results so the GSFE calculationfor the C-alloyed γ-Fe is further extended to the PM state.The influence of C interstitials on the GSFE for PM γ-Fe is significantly different from what is predicted for NM γ-Fe. Though the GSFE is increased byC addition for both NM and PM γ-Fe, the C-driven change on the GSFE ascompared to pure γ-Fe at the PM state deviates from that at the NM state:paramagnetism significantly weakens the C impact on the intrinsic stacking faultenergy while strengthens it on the unstable stacking fault energy as comparedto the hypothetical NM case. The different behaviours uncovered for the intrinsic and unstable stacking fault energies due to the presence of local magneticmoments is illustrated by the magnetic structures of the Fe-C alloys as a function of volume, which mainly emerged from the suppression effect of C on themagnetic moments of its adjacent Fe neighbours.Using the generalized stacking fault as an approximation for the partial dislocation core, we investigate the minimum energy path (MEP) for C diffusionin the dislocation core (i.e., for various displacement vectors ) for NM γ-Feusing VASP. In contrast to the common assumption of stationary interstitialatoms during the passage of fast-moving dislocations, a pair of partial dislocations moves C atoms forward on the slip plane by one full Burgers vector. Thisdissociated dislocation-mediated transport mechanism for C is a strain inducedprocess, which is present even when the normal thermally activated diffusion isinoperative. Moreover, at the stacking fault ribbon and especially near the partial dislocation core, the in-plane diffusion energy barriers for C are significantlyreduced compared to that in bulk, opening a fast diffusion pathway for C. Themagnetic effect is also indirectly considered for the in-plane C diffusion energybarrier by calculating the MEP in high-spin ferromagnetic (HS-FM) Fe and ferromagnetic (FM) Ni. It is concluded that the presence of magnetic couplingdoes not change this trend. Therefore, contrary to the previously suggestedmechanism based on the reorientation of Mn-C short range order, our resultsreveal that the fast pipe diffusion of C at the dissociated dislocations is primarily responsible for the dynamic strain aging (DSA) in Fe-Mn-C steels and themechanism for DSA-mediated formation of deformation twinning is proposed to understand the strain rate dependence of deformation twinning in the presenceof DSA