Density functional theory (DFT) calculation for full coverage (NaPO₃)_x glass on Fe₂O₃ (0001) surface, and ab initio molecular dynamics (AIMD) simulation for phosphate and iron/iron oxide clusters at high temperature in hot rolling of steel have been carried out to investigate the transformation of adsorbed oxide surface and the interaction of the oxide compound in the glass network. Among three main interlayer interactions, Fe-O_glass is the most dominant bond in the system with effect of weakening oxide surface topmost Fe-O bond. O_surface-P can be observed under compression conditions and Fe-P direct bonds occur in the combination of elevated temperatures, high exposure of iron and appearance of under-coordinated phosphorus. Fe atoms in Fe-P change their valence state adapting to the synergetic bonding. Na atoms from the glass network also play an important role in promoting the iron oxide deformation by generating O-terminated surfaces and reducing Fe-O_surface stability, even at normal temperatures.

Fe ₂ O ₃（0001）表面上的全覆盖（NaPO ₃）_x玻璃的密度泛函（DFT）计算，以及高温热轧中磷酸盐和铁/铁氧化物簇的从头算分子动力学（AIMD）模拟。已经研究了钢以研究吸附的氧化物表面的转变以及玻璃网络中氧化物化合物的相互作用。在三个主要的层间相互作用中，Fe-O_玻璃是系统中最主要的键，具有削弱氧化物表面最上面的Fe-O键的作用。O_面可以在压缩条件下观察到-P，并且在高温，铁的高暴露以及磷配位不足的情况下会发生Fe-P直接键合。Fe-P中的Fe原子改变其价态以适应协同键。即使在常温下，玻璃网络中的Na原子也会通过生成O端表面并降低Fe-O_表面稳定性，在促进氧化铁变形中起重要作用。