An ab initio study of the energies of coherent interfaces formed between bcc iron and carbides or nitrides of transition metals

Authors
Jung, Woo SangChung, Soon HyoHa, Heon PhilByun, Ji Young
Issue Date
2007
Publisher
TRANS TECH PUBLICATIONS LTD
Citation
IUMRS International Conference in Asia, v.124-126, pp.1625 - +
Abstract
An ab initio study was carried out on interface energies at coherent interfaces between bee Fe and MXs (NaCl structure, M = Ti, Zr, Hf, V, Nb, Ta, X=C, N). The interface energies have positive values for carbides and nitrides of group IVB metals (Ti, Zr, Ho, while they have negative values for carbides and nitrides of group V-B metals (V, Nb, Ta). Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond (DLP/NNBB) model. It was found that the dependence of interface energy on the type of carbides and nitrides was closely related to changes of the bond energies between Fe, M and X(=C, N) atoms before and after formation of the interfaces Fe/MX.
ISSN
1012-0394
URI
https://pubs.kist.re.kr/handle/201004/116443
DOI
10.4028/www.scientific.net/SSP.124-126.1625
Appears in Collections:
KIST Conference Paper > 2007
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