First-principles study of PbWO4crystal with interstitial oxygen atoms

2007 ◽  
Vol 204 (3) ◽  
pp. 776-783 ◽  
Author(s):  
Chen Teng ◽  
Liu Ting-Yu ◽  
Zhang Qi-Ren ◽  
Li Fang-Fei ◽  
Yi Zhi-Jun ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Study ◽  
Oxygen Atoms

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.

Investigation of the interstitial oxygen behaviors in vanadium alloy: A first-principles study

2018 ◽  
Vol 18 (2) ◽  
pp. 183-190 ◽  
Author(s):  
Xingming Zhang ◽  
Yifan Li ◽  
Qiaoling He ◽  
Ruilian Li ◽  
Lei Deng ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
Vanadium Alloy ◽  
First Principles Study

Effect of impurity carbon and oxygen atoms on the behavior of hydrogen in vanadium in a fusion environment: A first-principles study

2018 ◽  
Vol 32 (21) ◽  
pp. 1850232
Author(s):  
Juan Hua ◽  
Ying Li ◽  
Yue-Lin Liu
Keyword(s):  
Structural Material ◽  
First Principles ◽  
Nuclear Fusion ◽  
Fusion Reactors ◽  
First Principles Calculations ◽  
Metal Interactions ◽  
First Principles Study ◽  
Free Vacancy ◽  
Oxygen Atoms

We have investigated the effect of impurity X (X = C and O) atoms on the behavior of hydrogen in vanadium, which is an ideal structural material for nuclear fusion reactors, by first-principles calculations. We found that (1) in bulk V, the interaction between an interstitial H atom and an X atom is repulsive, and the interaction with O is much stronger than that with C. (2) The X–vacancy (vac) cluster can act as a center for capturing H in V. The C-vac cluster can trap as many as two H atoms, while the O–vac cluster can capture up to four H atoms. (3) C and O impurities can effectively decrease the trapping energy of a single H atom in a vacancy. The H-trapping energies in the C–vac and O–vac complexes are 0.88 eV and 0.46 eV, respectively, both of which are lower than those in the X-free vacancy. (4) Both H–X and X-metal interactions affect the H solubility in V. The above results provide important information for application of vanadium as a structural material for nuclear fusion tokamaks.

First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals

2005 ◽  
Vol 72 (18) ◽  
Author(s):  
Kunpeng Wang ◽  
Changshui Fang ◽  
Jianxiu Zhang ◽  
C. S. Liu ◽  
Robert I. Boughton ◽  
...  
Keyword(s):  
First Principles ◽  
Potassium Dihydrogen Phosphate ◽  
Dihydrogen Phosphate ◽  
Interstitial Oxygen ◽  
Potassium Dihydrogen ◽  
First Principles Study

First Principles Study on Interstitial Oxygen in Titanium and TiFe

2018 ◽  
Vol 10 (1) ◽  
pp. 74-77
Author(s):  
Hak-Sung Lee ◽  
Yong-Taek Hyun ◽  
Chang-Seok Oh ◽  
Dong-Won Lee
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Study
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