Stability and crystal structures of iron carbides: a comparison between semi-empirical MEAM and quantum-mechanical DFT calculations¿

C Fang, MA van Huis, BJ Thijsse, HW Zandbergen

    Research output: Contribution to journalArticleScientificpeer-review

    21 Citations (Scopus)

    Abstract

    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 crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K).
    Original languageEnglish
    Pages (from-to)1-7
    Number of pages7
    JournalPhysical Review B (Condensed Matter and Materials Physics)
    Volume85
    Issue number5
    DOIs
    Publication statusPublished - 2012

    Keywords

    • CWTS 0.75 <= JFIS < 2.00

    Fingerprint

    Dive into the research topics of 'Stability and crystal structures of iron carbides: a comparison between semi-empirical MEAM and quantum-mechanical DFT calculations¿'. Together they form a unique fingerprint.

    Cite this