Cr/low-carbon steel surface composites were prepared by aqueous solution co-deposition and high-temperature solid-state diffusion technology, and the macro rule of the solid-state diffusion of chromium on the surface of low-carbon steel was analyzed. The molecular dynamics (MD) method was used to simulate and calculate the diffusion process of the Cr/Fe interface, and the macro and micro diffusion mechanisms were analyzed. The results show that the diffusion of the chromium in iron is the combined action of the temperature, crystal structure and lattice distortion, and the diffusion coefficients of chromium in α-Fe and γ-Fe have little difference. The vacancy diffusion mechanism of the first adjacent transition is the main diffusion mode. In practice, chromium atoms diffuse along the grain boundaries of the low-carbon steel matrix and provide pinning at the grain boundaries to prevent grain growth. The simulation law is in good agreement with the experimental law. The variation law of the average diffusion coefficient of chromium atoms with temperature is obtained. The diffusion rate of chromium in the bcc crystal structure is obviously higher than that in the fcc crystal structure. In the same crystal structure, the diffusion coefficient of chromium increases with the increase in temperature. However, in the lattice transition temperature region, the diffusion coefficient of chromium gradually decreases with the increase in temperature until the end of the transformation.

To explore the impact of niobium (Nb) addition on the austenitization behavior of Fe-Mn-Al-C lightweight steels, the effects were examined through Thermo-Calc thermodynamic simulations, optical microscopy, transmission electron microscopy (TEM), and the development of austenite grain growth models. Three distinct Fe-Mn-Al-C steel compositions, each containing different Nb contents (0.38%, and 0.56%), were subjected to various austenitization temperatures and aging conditions, and a kinetic model for austenite grain growth was established. The results demonstrate that for heating temperatures below 950 °C, the austenite grain growth rate of the steels was similar. However, at temperatures above 950 °C, the grain growth rate of the steel without Nb (Steel No. 1) increased significantly compared to the niobium-containing alloys. Austenite grain size increased with higher heating temperatures. At constant heating temperatures, longer holding times resulted in larger grain sizes, though the rate of grain size growth diminished over time. Based on the experimental data and the kinetic theory of austenite grain growth, a grain growth model of No. 2 Steel (which contained 0.38% Nb) was established. The predicted grain size values derived from this model closely matched the experimental measurements, indicating a strong correlation and providing valuable insights for future studies.

The molecular dynamics (MD) simulation method was used to explore the impact of vacancy concentration (0 at%, 0.1 at% and 0.2 at%) on the diffusion and precipitation rate of Cu atoms in the Fe-3.5Cu alloy and the growth of Cu precipitation during the aging process of the alloy. The mechanism of the influence of Cu precipitation relative to the tensile properties of Fe-3.5Cu alloy was investigated. The results showed that the presence of vacancies will promote the diffusion and precipitation of Cu atoms in the Fe-3.5Cu alloy, but the diffusion and precipitation rate of Cu atoms does not always increase with the increase in vacancies. In the alloy containing 0.2 at% vacancies, the diffusion and precipitation rate of Cu atoms is lower than that in the alloy containing 0.1 at% vacancies. During the aging process, when the alloy contains no vacancies, no Cu precipitates will be produced. In the alloy containing 0.1 at% vacancies, the size of the Cu precipitates produced is larger than the size of the Cu precipitates produced in the alloy containing 0.2 at% vacancies, but the number of precipitates is less than that in the alloy with 0.2 at% vacancies. During the tensile process, the Cu precipitates will promote early occurrence of phase transition of the internal crystal structure in the Fe-3.5Cu alloy system, and lead to the generation of vacancy defects in the system, thus weakening the yield strength and strain hardening strength of the alloy.