An ab initio study of the energetics for interfaces between group V transition metal carbides and bcc iron

被引：31

作者：

Chung, Soon-Hyo ^{[1
]}

Ha, Heon-Phil ^{[1
]}

Jung, Woo-Sang ^{[1
]}

Byun, Ji-Young ^{[1
]}

机构：

[1] Korea Inst Sci & Technol, Div Mat Sci & Technol, Seoul 136791, South Korea

来源：

ISIJ INTERNATIONAL | 2006年 / 46卷 / 10期

关键词：

interface energy; misfit strain energy; transition metal carbides; bcc iron; ab initio calculation;

D O I：

10.2355/isijinternational.46.1523

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

An ab initio study was carried out on interface energies, misfit strain energies, and electron structures at coherent interfaces between bcc Fe and MCs (NaCl structure, M=V, Nb, Ta). The interface energies at relaxed interfaces Fe/VC, Fe/NbC, and Fe/TaC were -0.120, -0.169 and -0.158 J/m(2), respectively. 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 carbide was closely related to changes of the bond energies between Fe, M and C atoms before and after formation of the interfaces Fe/MC. The misfit strain energies in Fe/VC, Fe/NbC, and Fe/TaC systems were 0.086, 0.891 and 0.827 eV per 16 atoms (Fe; 8 atoms and MC; 8 atoms), respectively. The misfit strain energy became larger when difference of lattice parameters between the bulk Fe and the bulk MCs increased.

引用

页码：1523 / 1531

页数：9

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