Orientation-Dependent Mechanical Behaviors of BCC-Fe in Light of the Thermo-Kinetic Synergy of Plastic Deformation

The orientation-dependent mechanical behaviors of metallic alloys are governed by deformation mechanisms, but the underlying physics remain to be explored. In this work, the mechanical responses along different orientations and behind the mechanisms of BCC-Fe are investigated by performing molecular dynamic simulations. It is found that the mechanical properties of BCC-Fe exhibit apparent anisotropic characteristics. The <100>-oriented BCC-Fe presents a Young’s modulus of E = 147.56 GPa, a strength of σ_y = 10.15 GPa, and a plastic strain of ε_y = 0.084 at the yield point, whereas the <111> orientation presents E = 244.84 GPa, σ_y = 27.57 GPa, and ε_y = 0.21. Based on classical dislocation theory, the reasons for such orientation-dependent mechanical behaviors are analyzed from the perspective of thermo-kinetic synergy upon deformation. It turns out that the anisotropic mechanical responses of BCC-Fe are associated with the magnitude of the thermodynamic driving force (ΔG) and kinetic energy barrier (Q) for dislocation motion, which dominate the corresponding deformation mechanism. Compared with the low ΔG (6.395 GPa) and high Q (11.95 KJ/mol) of the <100>-oriented BCC-Fe dominated by deformation twinning, the <111> orientation governed by dislocation slip presents a high ΔG (17.37 GPa) and low Q (6.45 KJ/mol). Accordingly, the orientation-dependent deformation behaviors of BCC-Fe are derived from the thermo-kinetic synergy for dislocation motion.