Ab Initio Study on Continuous Evolution of Mechanical Properties in Phase‐Transition Region of Low‐Carbon Steel.

To control steel quality during continuous casting and subsequent heat treatment, an understanding of the evolution laws of mechanical properties during the austenite transition and the underlying mechanisms is of importance. Herein, the peak separation method is used to investigate the expansion behaviors in low‐carbon steel. And the elastic properties of the matrix phase are calculated using the exact muffin‐tin orbitals (EMTO) method. A continuous evolution model of high‐temperature properties in the phase‐transition region is established for ab initio data and experimental results. The evolution laws of the tetragonal shear elastic constant C′ and Young's modulus E agree well with that of the high‐temperature strength. The critical temperature for ductility to brittleness is 850 °C. The matrix phase exhibits significantly brittleness character and increases slightly with decreasing temperature in single‐phase paramagnetic (PM) γ‐Fe region. The straightening zone temperature should be controlled above 950 °C to avoid cracks. In the austenite transition region, the drop rate of the magnetic moment reaches 18.90%. The findings suggest that the evolution law of mechanical properties of steels can be predicted from the elastic properties, especially during the austenite transition process, providing a basis for the prediction of material properties using ab initio methods. [ABSTRACT FROM AUTHOR]