Ab-Initio Modelling of Point Defect-Impurity Interaction in Tungsten and other BCC Transition Metals

Duc Nguyen-Manh

doi:10.4028/www.scientific.net/AMR.59.253

Paper Titles

Wetting and Fracture Characteristics of TiC_x Coated C/Cu Braze Joints
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Materials for Advanced Gas-Cooled Nuclear Systems
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Materials for the Very High Temperature Reactor-Results and Progress within the Fifth and Sixth Framework Programmes
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Atomistic Simulation of ½<111> Screw Dislocations in BCC Tungsten
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Ab-Initio Modelling of Point Defect-Impurity Interaction in Tungsten and other BCC Transition Metals
p.253

Characterization of MeV Ion-Irradiated SiC_f/SiC Composites Prepared with Different Methods
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Numerical Simulation and Experimental Analysis of Laser Surface Remelting of AISI 420 Stainless Steel Samples
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Microcharacterization of Damage in Materials for Advanced Nuclear Fission Plants
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Preparation of Polymer-Nanodiamond Composites with Improved Properties
p.275

HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 59Ab-Initio Modelling of Point Defect-Impurity...

Ab-Initio Modelling of Point Defect-Impurity Interaction in Tungsten and other BCC Transition Metals

Abstract:

Ab-initio calculations have been performed to investigate systematically defect-impurity interaction in Tungsten and other bcc transition metals. It is found that the most stable configuration of C and N atoms is the octahedral interstitial site whereas O and H atoms are located in the tetrahedral configuration. For the particular case of bcc-W, the binding energies formed by the carbon and nitrogen atoms located at octahedral sites, and mono-vacancy on a nearest neighbor site are very large, 1.39 eV and 1.91 eV, respectively. Implication of these results of diffusion of point defects in tungsten is discussed and compared with the case of bcc-Fe.