Frustrated metastable-to-equilibrium grain boundary structural transition in NbMoTaW due to segregation and chemical complexity
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866911793266294784 |
|---|---|
| author | Geiger, Ian Apelian, Diran Pan, Xiaoqing Cao, Penghui Luo, Jian Rupert, Timothy J. |
| author_facet | Geiger, Ian Apelian, Diran Pan, Xiaoqing Cao, Penghui Luo, Jian Rupert, Timothy J. |
| contents | Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical ordering and multi-component segregation. Using atomistic simulations, we explore a metastable-to-equilibrium grain boundary structural transition in NbMoTaW. The transition, characterized by structural disordering and reduced free volume, shows high sensitivity to its local chemical environment. Most notably, the transition temperature range of the alloy is more than twice that of a pure metal. Differences in composition between coexisting metastable and equilibrium structures highlight the change in local site availability due to structural relaxation. Further examination of grain boundaries with fixed chemical states at varying temperatures reveals that the amount of segregation significantly influences the onset temperature yet has minimal effect on the transition width. These insights underscore the profound effects of chemical complexity and ordering on grain boundary transitions in complex concentrated alloys, marking a meaningful advancement in our understanding of grain boundary behavior at the atomic level. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_14344 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Frustrated metastable-to-equilibrium grain boundary structural transition in NbMoTaW due to segregation and chemical complexity Geiger, Ian Apelian, Diran Pan, Xiaoqing Cao, Penghui Luo, Jian Rupert, Timothy J. Materials Science Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical ordering and multi-component segregation. Using atomistic simulations, we explore a metastable-to-equilibrium grain boundary structural transition in NbMoTaW. The transition, characterized by structural disordering and reduced free volume, shows high sensitivity to its local chemical environment. Most notably, the transition temperature range of the alloy is more than twice that of a pure metal. Differences in composition between coexisting metastable and equilibrium structures highlight the change in local site availability due to structural relaxation. Further examination of grain boundaries with fixed chemical states at varying temperatures reveals that the amount of segregation significantly influences the onset temperature yet has minimal effect on the transition width. These insights underscore the profound effects of chemical complexity and ordering on grain boundary transitions in complex concentrated alloys, marking a meaningful advancement in our understanding of grain boundary behavior at the atomic level. |
| title | Frustrated metastable-to-equilibrium grain boundary structural transition in NbMoTaW due to segregation and chemical complexity |
| topic | Materials Science |
| url | https://arxiv.org/abs/2312.14344 |