The integrated computational materials engineering (ICME) has achieved great success in accelerating the rational design and deployment of new materials. It is a new route of designing new materials and processes and highlighted by Materials Genome Initiative/Engineering that stresses the high‐throughput computation in addition to high‐throughput experimentation and materials informatics. This article presents a brief review on the basic theories and multi‐scale computational tools of ICME to design advanced steel grades, including the first‐principles calculations, the CALPHAD method (i.e., computational thermodynamics) fueled by dedicated databases, diffusion and phase‐field simulations, as well as finite analysis methods and machine learning. In the ICME scheme to deal with steels, the CALPHAD method is considered as the core to readily consider multi‐component systems and integrated to link the microscopic simulations (such as diffusion and phase field method to predict microstructure evolutions in response to external conditions) and macroscopic finite analysis method to deal with mechanical properties. Two applications are also presented to address the new routes to carry out materials design, especially for advanced steels.

Automotive steels with ultra-high strength and low alloy content under different heating and cooling processes were investigated. It was shown that those processes exhibited a great influence on the performance of the investigated steels due to the different auto-tempering effects. Compared with the steels under water quenching, there was approximately a 70% increase in the strength and elongation of steels under air cooling, in which the martensite was well-tempered. Although the elongation of the steel with a microstructure composed of ferrite, well-tempered martensite and less-tempered martensite could exceed 15%, the hole expansion ratio was still lower because of the undesirable hardness distribution between the hard phases and the soft phases. It followed from the calculation results based on SEM, TEM and XRD analyses, that for the steel under air cooling, the strengthening mechanism was dominated by the solid solution strengthening and the elongation was determined by the auto-tempering of martensite. Experiments and analyses aimed to explore the strengthening and plasticity mechanisms of auto-tempering steels under the special process of flash heating.