An ab initio study of the energies of coherent interfaces formed between bcc iron and carbides or nitrides of transition metals
- Authors
- Jung, Woo Sang; Chung, Soon Hyo; Ha, Heon Phil; Byun, 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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