COMPARATIVE STUDY OFFe–C–HINTERACTION NEAR LINE AND POINT DEFECTS IN IRON STRUCTURES

S. Simonetti (), G. Brizuela and A. Juan
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S. Simonetti: Centro de Investigaciones en Mecánica Teórica y Aplicada, Universidad Tecnológica Nacional, 11 de Abril 461, 8000 Bahía Blanca, Argentina;
G. Brizuela: 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), 2008, vol. 15, issue 03, 221-226

Abstract: TheFe–C–Hinteraction near defects in iron structures was studied using qualitative structure calculations in the framework of the atom superposition and electron delocalization molecular orbital. Calculations were performed using threeFeclusters to simulate an edge dislocation, a divacancy; both in bcc iron and a stacking fault in an fcc iron structure. In all cases, the most stable location forCatom inside the clusters was determined. Therefore,Hatom was approximated to a minimum energy region where theCatom resides. The total energy of the cluster decreases when theCatom is located near the defects zone. In addition, the presence ofCin the defects zone makes no favorableHaccumulation. TheCacts as an expeller ofHin a way that reduces the hydrogenFe–Febonds weakening.

Keywords: Defects; iron; carbon; hydrogen; computational simulation; embrittlement (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X08011275

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