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http://dx.doi.org/10.3740/MRSK.2005.15.9.566

An ab Initio Study of Interfacial Energies between Group IV Transition Metal Carbides and bcc Iron  

Chung Soon-Hyo (Materials Science & Technology Division, Korea Institute of Science & Technology)
Jung Woo-Sang (Materials Science & Technology Division, Korea Institute of Science & Technology)
Byun Ji-Young (Materials Science & Technology Division, Korea Institute of Science & Technology)
Publication Information
Korean Journal of Materials Research / v.15, no.9, 2005 , pp. 566-576 More about this Journal
Abstract
This paper describes an ab Initio study on interface energies, misfit strain energies, and electron structures at coherent interfaces Fe(bcc structure)/MCs(NaCl structure M=Ti, Zr, Hf). The interface energies at relaxed interfaces Fe/TiC, Fe/ZrC and Fe/HfC were 0.263, 0.153 and $0.271 J/m^2$, respectively. It was understood that the dependence of interface energy on the type of carbide was closely related to changes of the binding energies between Fe, M and C atoms before and after formation of the interfaces Fe/MCs with the help of the DLP/NNBB (Discrete Lattice Plane/ Nearest Neighbour Broken Bond) model and data of the electron structures. The misfit strain energies in Fe/TiC, Fe/ZrC and Fe/HfC systems were 0.390, 1.692 and 1.408 eV per 16 atoms(Fe: 8 atoms and MC; 8 atoms). More misfit energy was generated as difference of lattice parameters between the bulk Fe and the bulk MCs increased.
Keywords
Interfacial energy; Misfit strain energy; Transition metal carbides; bcc iron; Ab initio calculation;
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