The effect of point defects on diffusion pathway within α-Fe. (2nd April 2015)

• Record Type: Journal Article
• Authors: Sakuraya, Seiji; Takahashi, Keisuke; Hashimoto, Naoyuki; Ohnuki, Somei
• Is Part Of: Journal of physics. Volume 27:Number 17(2015)
• Publication Date: 2015-04-02
• Subjects: diffusion -- point defect -- electronic structure; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/17/175007
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: The diffusion mechanism of point defects within α -Fe with a single vacancy is investigated using the density functional theory. Calculation reveals that H has a slight effect towards Fe diffusion to a vacancy. He has a strong binding with a vacancy; therefore, Fe diffusion is unlikely to happen. The diffusion of C and N from a vacancy has a high barrier. However, Fe diffusion to a vacancy decreases if the C and N diffuse from a vacancy. Thus, the effect of interstitial atoms within α -Fe with a single vacancy towards diffusion and a possible diffusion pathway is discussed.