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Article

First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium

1
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
2
National Engineering Research Center for Magnesium Alloys, Chongqing 400044, China
*
Author to whom correspondence should be addressed.
Materials 2020, 13(1), 116; https://doi.org/10.3390/ma13010116
Received: 6 December 2019 / Revised: 24 December 2019 / Accepted: 24 December 2019 / Published: 26 December 2019
(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)
The interaction between interstitial oxygen atoms and <a>-type screw dislocations was investigated via first-principles calculations to elucidate the effect of oxygen solutes on the deformation behaviors of Mg. The results show that repulsive interactions exist between basal screw dislocation cores and oxygen atoms, which would enable the full basal dislocation to bypass the oxygen atoms in the dislocation glide plane through the cross-slip process. This repulsion also increases the resistance to the motion of dissociated basal dislocations. Moreover, the energy of prismatic <a>-type screw dislocation cores is reduced by the presence of oxygen, which would stabilize the screw dislocation core on the prismatic plane, accordingly facilitating the prismatic slip. This information can complement the fundamental knowledge of alloying Mg using interstitial solutes. View Full-Text
Keywords: magnesium; oxygen; dislocation core; strengthening; first-principles calculation magnesium; oxygen; dislocation core; strengthening; first-principles calculation
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MDPI and ACS Style

Fang, C.; Zhang, J.; Huang, Y.; Chen, J. First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium. Materials 2020, 13, 116. https://doi.org/10.3390/ma13010116

AMA Style

Fang C, Zhang J, Huang Y, Chen J. First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium. Materials. 2020; 13(1):116. https://doi.org/10.3390/ma13010116

Chicago/Turabian Style

Fang, Chao, Jing Zhang, Ying Huang, and Jianhao Chen. 2020. "First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium" Materials 13, no. 1: 116. https://doi.org/10.3390/ma13010116

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