Stability and crystal structures of iron carbides: A comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations

Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and...