Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation
The interaction of hydrogen and helium atoms with 1/2 〈111〉 interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. The binding energies of hydrogen and helium atoms around dislocation loop are calculated by molecular statics method. The results show that the oute...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2023-01-01
|
| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/acf0a0 |
| _version_ | 1797737170056773632 |
|---|---|
| author | Bai-Chuan Xu Xiao-Chun Li Jinlong Wang Ya-Wen Li Xin-Dong Pan Yi-Ming Lyu Hai-Shan Zhou Guang-Nan Luo |
| author_facet | Bai-Chuan Xu Xiao-Chun Li Jinlong Wang Ya-Wen Li Xin-Dong Pan Yi-Ming Lyu Hai-Shan Zhou Guang-Nan Luo |
| author_sort | Bai-Chuan Xu |
| collection | DOAJ |
| description | The interaction of hydrogen and helium atoms with 1/2 〈111〉 interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. The binding energies of hydrogen and helium atoms around dislocation loop are calculated by molecular statics method. The results show that the outer region of the loop is attractive to the two atoms and the inner region is repulsive. Notably, the maximum binding energies are located in the core region of the dislocation loop. We have also studied the influence factors of the interaction between the dislocation loop and two atoms: free volume, lattice distortion degree, the radius and shape of the dislocation loop. The results show that large free volume benefits the retention of hydrogen and helium atoms, especially for helium. The less lattice distortion caused by the impurity atom, the more favorable for the dislocation loop to trap it. In addition, the larger dislocation loop with higher defect concentration results in stronger capture ability for the hydrogen and helium atoms. The different dislocation loop shapes lead to different binding energy distribution patterns. And the hydrogen and helium atoms tend to occupy the groove region of the concave dislocation loop. Finally, we employ the nudged elastic band theory and dynamics method to investigate the diffusion pattern of the hydrogen atom in the dislocation loop and find that the hydrogen atom tends to migrate spirally around dislocation line. Based on the obtained results, a reasonable interpretation of the interaction behaviors between the dislocation loop with hydrogen and helium atoms are discussed, which can provide essential parameters for mesoscopic scale simulations. |
| first_indexed | 2024-03-12T13:24:32Z |
| format | Article |
| id | doaj.art-a94c8834d40d4e1ead536bc7ad4817a0 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T13:24:32Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-a94c8834d40d4e1ead536bc7ad4817a02023-08-25T09:49:59ZengIOP PublishingMaterials Research Express2053-15912023-01-0110808650910.1088/2053-1591/acf0a0Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulationBai-Chuan Xu0Xiao-Chun Li1https://orcid.org/0000-0002-9205-5361Jinlong Wang2Ya-Wen Li3Xin-Dong Pan4Yi-Ming Lyu5https://orcid.org/0000-0001-6318-2970Hai-Shan Zhou6https://orcid.org/0000-0001-9773-8121Guang-Nan Luo7https://orcid.org/0000-0001-6924-7843Institute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of China; University of Science and Technology of China , Hefei, People’s Republic of ChinaInstitute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of ChinaInstitute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of China; School of Electrical Engineering, Tongling University , Tongling, People’s Republic of ChinaInstitute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of China; University of Science and Technology of China , Hefei, People’s Republic of ChinaInstitute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of China; School of Physics and Electronic Engineering, Nanyang Normal University , Nanyang, People’s Republic of ChinaInstitute of Energy, Hefei Comprehensive National Science Center, Hefei, People’s Republic of ChinaInstitute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of ChinaInstitute of Plasma Physics, HFIPS, Chinese Academy of Sciences, Hefei, People’s Republic of China; University of Science and Technology of China , Hefei, People’s Republic of ChinaThe interaction of hydrogen and helium atoms with 1/2 〈111〉 interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. The binding energies of hydrogen and helium atoms around dislocation loop are calculated by molecular statics method. The results show that the outer region of the loop is attractive to the two atoms and the inner region is repulsive. Notably, the maximum binding energies are located in the core region of the dislocation loop. We have also studied the influence factors of the interaction between the dislocation loop and two atoms: free volume, lattice distortion degree, the radius and shape of the dislocation loop. The results show that large free volume benefits the retention of hydrogen and helium atoms, especially for helium. The less lattice distortion caused by the impurity atom, the more favorable for the dislocation loop to trap it. In addition, the larger dislocation loop with higher defect concentration results in stronger capture ability for the hydrogen and helium atoms. The different dislocation loop shapes lead to different binding energy distribution patterns. And the hydrogen and helium atoms tend to occupy the groove region of the concave dislocation loop. Finally, we employ the nudged elastic band theory and dynamics method to investigate the diffusion pattern of the hydrogen atom in the dislocation loop and find that the hydrogen atom tends to migrate spirally around dislocation line. Based on the obtained results, a reasonable interpretation of the interaction behaviors between the dislocation loop with hydrogen and helium atoms are discussed, which can provide essential parameters for mesoscopic scale simulations.https://doi.org/10.1088/2053-1591/acf0a0interstitial dislocation loophydrogenheliumbinding energydiffusion mechanism |
| spellingShingle | Bai-Chuan Xu Xiao-Chun Li Jinlong Wang Ya-Wen Li Xin-Dong Pan Yi-Ming Lyu Hai-Shan Zhou Guang-Nan Luo Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation Materials Research Express interstitial dislocation loop hydrogen helium binding energy diffusion mechanism |
| title | Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation |
| title_full | Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation |
| title_fullStr | Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation |
| title_full_unstemmed | Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation |
| title_short | Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation |
| title_sort | interaction of 1 2 111 interstitial dislocation loop with hydrogen and helium in tungsten molecular dynamics simulation |
| topic | interstitial dislocation loop hydrogen helium binding energy diffusion mechanism |
| url | https://doi.org/10.1088/2053-1591/acf0a0 |
| work_keys_str_mv | AT baichuanxu interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT xiaochunli interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT jinlongwang interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT yawenli interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT xindongpan interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT yiminglyu interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT haishanzhou interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation AT guangnanluo interactionof12111interstitialdislocationloopwithhydrogenandheliumintungstenmoleculardynamicssimulation |