English, Article edition: BINDING ENERGY OF HYDROGEN TO MIXED AND SCREW DISLOCATION S. B. GESARI; B. L. IRIGOYEN; A. JUAN

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Physical Description
  • article
Language
  • English

Edition details

Title
  • BINDING ENERGY OF HYDROGEN TO MIXED AND SCREW DISLOCATION
Author
  • S. B. GESARI
  • B. L. IRIGOYEN
  • A. JUAN
Physical Description
  • article
Notes
  • 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 the FeâFe overlap population plays a dominant role in the decohesion of the crystal structure.
  • Grain boundary, bcc iron, electronic structure, bonding
  • RePEc:wsi:srlxxx:v:12:y:2005:i:02:p:227-232
Language
  • English
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