Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys
The elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with rando...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-02-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/14/2/166 |
| _version_ | 1827343829029617664 |
|---|---|
| author | Linfeng Wang Yongpeng Zhao Yankun Dou Xinfu He Zhongao Zhang Mengyao Chen Huiqiu Deng Wen Yang |
| author_facet | Linfeng Wang Yongpeng Zhao Yankun Dou Xinfu He Zhongao Zhang Mengyao Chen Huiqiu Deng Wen Yang |
| author_sort | Linfeng Wang |
| collection | DOAJ |
| description | The elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with randomly distributed elements, and an equilibrated TiVTa CSA with Ti segregation were constructed to investigate the influence of chemical disorder and local elemental segregation on defect–GB interactions. For defect–GB interactions, GBs interact more strongly with interstitials than with vacancies. Compared with the pure V, the vacancy absorption length scale of GBs is greater, whereas the interstitial absorption length scale of GBs is shorter in TiVTa CSAs due to the chemical fluctuation and local lattice distortion. This means a higher recombination efficiency of point defects in TiVTa CSAs. The elemental (Ti) segregation in TiVTa CSAs can further enhance the sink strength of GBs towards interstitials, while simultaneously reducing their sink strength towards vacancies. Consequently, the preference effects of GBs towards interstitials and vacancies are amplified in the equilibrated CSA due to local ordering, thereby reducing efficient defect annihilation around GBs. These results provide fundamental insights into the irradiation defect dynamics of CSAs with body-centered cubic (bcc) structure. |
| first_indexed | 2024-03-07T22:36:58Z |
| format | Article |
| id | doaj.art-d6cea732206c407db8ae0ddf713a9817 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-07T22:36:58Z |
| publishDate | 2024-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-d6cea732206c407db8ae0ddf713a98172024-02-23T15:13:15ZengMDPI AGCrystals2073-43522024-02-0114216610.3390/cryst14020166Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution AlloysLinfeng Wang0Yongpeng Zhao1Yankun Dou2Xinfu He3Zhongao Zhang4Mengyao Chen5Huiqiu Deng6Wen Yang7Institute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaInstitute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaInstitute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaInstitute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaInstitute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaInstitute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaSchool of Physics and Electronics, Hunan University, Changsha 410082, ChinaInstitute of Reactor Engineering and Technology, China Institute of Atomic Energy, Beijing 102413, ChinaThe elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with randomly distributed elements, and an equilibrated TiVTa CSA with Ti segregation were constructed to investigate the influence of chemical disorder and local elemental segregation on defect–GB interactions. For defect–GB interactions, GBs interact more strongly with interstitials than with vacancies. Compared with the pure V, the vacancy absorption length scale of GBs is greater, whereas the interstitial absorption length scale of GBs is shorter in TiVTa CSAs due to the chemical fluctuation and local lattice distortion. This means a higher recombination efficiency of point defects in TiVTa CSAs. The elemental (Ti) segregation in TiVTa CSAs can further enhance the sink strength of GBs towards interstitials, while simultaneously reducing their sink strength towards vacancies. Consequently, the preference effects of GBs towards interstitials and vacancies are amplified in the equilibrated CSA due to local ordering, thereby reducing efficient defect annihilation around GBs. These results provide fundamental insights into the irradiation defect dynamics of CSAs with body-centered cubic (bcc) structure.https://www.mdpi.com/2073-4352/14/2/166concentrated solid–solution alloysgrain boundarylocal orderingpoint defectmolecular dynamics simulation |
| spellingShingle | Linfeng Wang Yongpeng Zhao Yankun Dou Xinfu He Zhongao Zhang Mengyao Chen Huiqiu Deng Wen Yang Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys Crystals concentrated solid–solution alloys grain boundary local ordering point defect molecular dynamics simulation |
| title | Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys |
| title_full | Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys |
| title_fullStr | Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys |
| title_full_unstemmed | Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys |
| title_short | Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys |
| title_sort | atomistic study on defect grain boundary interactions in tivta concentrated solid solution alloys |
| topic | concentrated solid–solution alloys grain boundary local ordering point defect molecular dynamics simulation |
| url | https://www.mdpi.com/2073-4352/14/2/166 |
| work_keys_str_mv | AT linfengwang atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT yongpengzhao atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT yankundou atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT xinfuhe atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT zhongaozhang atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT mengyaochen atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT huiqiudeng atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys AT wenyang atomisticstudyondefectgrainboundaryinteractionsintivtaconcentratedsolidsolutionalloys |