BINDING ENERGY OF HYDROGEN TO MIXED AND SCREW DISLOCATION

S. B. Gesari, B. L. Irigoyen and A. Juan ()
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S. B. Gesari: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina
B. L. Irigoyen: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina
A. Juan: Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahía Blanca, Argentina

Surface Review and Letters (SRL), 2005, vol. 12, issue 02, 227-232

Abstract: We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined. It was found that the total energy of the cluster decreases when the hydrogen is located at the core. This effect is higher in a mixed dislocation in accordance with the experimental data. The computed results show that hydrogen is a strong embrittler and that a decrease in theFe–Feoverlap population plays a dominant role in the decohesion of the crystal structure.

Keywords: Grain boundary; bcc iron; electronic structure; bonding (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0218625X05006986

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