Numerical analysis of hydrogen trap state by TiC and V 4C 3 in bcc-Fe

Abstract

Hydrogen trap states by TiC and V 4C 3 precipitates in bcc-Fe are investigated by numerical calculations. The trap states at interstitial site and, carbon vacancy in metal carbide and bcc-Fe/metal-carbide interface were studied by ab-initio calculation. The calculated trap energies of these sites for TiC compared with the energy at interstitial site in bcc-Fe were respectively-58 kJ/mol, 125 kJ/mol and 48 kJ/mol and those for V 4C 3 were respectively-106 kJ/mol, 116 kJ/mol and -6 kJ/mol. The activation energy of detrapping from an isolated carbon vacancy is estimated at 183 kJ/mol for TiC and at 222 kJ/mol for V 4C 3 from the difference of the calculated energy at carbon vacancy and that at interstitial site in metal carbide. Hydrogen trap energy in coherent strain field around of TiC and V 4C 3 coherent precipitates in bcc-Fe are also calculated by Finite Element Method (FEM). The calculated energies are respectively less than 29 kJ/mol and less than 15 kJ/mol. These results indicate the main trap site of TiC is TiC/bcc-Fe interface, because TiC contains few carbon vacancies and has large activation energy of detrapping at the sites. That of V 4C 3 is carbon vacancies because V 4C 3 contains abundant carbon vacancies and the activation energy of migration between the neighbored carbon vacancy sites is expected to be lower than the calculated value. The estimated main trap sites of TiC is in good agreement with 3 Dimensional Atom Prove (3D-AP) observation results which reported that hydrogen atoms observed at TiC/bcc-Fe interface of TiC precipitate in bcc-Fe. © 2012 ISIJ.