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Author Fang, C.M.; van Huis, M.A.; Thijsse, B.J.; Zandbergen, H.W. url  doi
openurl 
  Title Stability and crystal structures of iron carbides : a comparison between the semi-empirical modified embedded atom method and quantum-mechanical DFT calculations Type A1 Journal article
  Year (down) 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 85 Issue 5 Pages 054116-054116,7  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  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).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000300931900004 Publication Date 2012-02-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 18 Open Access  
  Notes Approved Most recent IF: 3.836; 2012 IF: 3.767  
  Call Number UA @ lucian @ c:irua:97201 Serial 3117  
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