scholarly journals Screw dislocation core structure in the paramagnetic state of bcc iron from first-principles calculations

2020 ◽  
Vol 102 (9) ◽  
Author(s):  
Luis Casillas-Trujillo ◽  
Davide Gambino ◽  
Lisa Ventelon ◽  
Björn Alling
Keyword(s):  
Screw Dislocation ◽  
First Principles ◽  
Dislocation Core ◽  
Paramagnetic State ◽  
Core Structure ◽  
First Principles Calculations ◽  
Bcc Iron ◽  
Dislocation Core Structure

scholarly journals First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium

Materials ◽  
2019 ◽  
Vol 13 (1) ◽  
pp. 116
Author(s):  
Chao Fang ◽  
Jing Zhang ◽  
Ying Huang ◽  
Jianhao Chen
Keyword(s):  
Screw Dislocation ◽  
First Principles ◽  
Dislocation Core ◽  
Prismatic Slip ◽  
Interstitial Oxygen ◽  
First Principles Calculations ◽  
Dislocation Interaction ◽  
Dislocation Glide ◽  
Deformation Behaviors ◽  
Oxygen Atoms

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.

Dislocation core structure and motion in pure titanium and titanium alloys: A first-principles study

2022 ◽  
Vol 203 ◽  
pp. 111081
Author(s):  
Tomohito Tsuru ◽  
Mitsuhiro Itakura ◽  
Masatake Yamaguchi ◽  
Chihiro Watanabe ◽  
Hiromi Miura
Keyword(s):  
Titanium Alloys ◽  
First Principles ◽  
Pure Titanium ◽  
Dislocation Core ◽  
Core Structure ◽  
First Principles Study ◽  
Structure And Motion ◽  
Dislocation Core Structure
Sign in / Sign up

Export Citation Format

Share Document