First-principles study of crystallographic slip modes in ω-Zr
Abstract We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from...
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2017
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oai:doaj.org-article:c80bc20146644df2a07ab8e7134054fe2021-12-02T16:06:50ZFirst-principles study of crystallographic slip modes in ω-Zr10.1038/s41598-017-09153-w2045-2322https://doaj.org/article/c80bc20146644df2a07ab8e7134054fe2017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-09153-whttps://doaj.org/toc/2045-2322Abstract We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic 〈c〉, prismatic-II $$\langle 10\bar{1}0\rangle $$ 〈 10 1 ¯ 0 〉 and pyramidal-II 〈c + a〉, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. Knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr.Anil KumarM. Arul KumarIrene J. BeyerleinNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017) |
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Medicine R Science Q Anil Kumar M. Arul Kumar Irene J. Beyerlein First-principles study of crystallographic slip modes in ω-Zr |
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Abstract We use first-principles density functional theory to study the preferred modes of slip in the high-pressure ω phase of Zr. The generalized stacking fault energy surfaces associated with shearing on nine distinct crystallographic slip modes in the hexagonal ω-Zr crystal are calculated, from which characteristics such as ideal shear stress, the dislocation Burgers vector, and possible accompanying atomic shuffles, are extracted. Comparison of energy barriers and ideal shear stresses suggests that the favorable modes are prismatic 〈c〉, prismatic-II $$\langle 10\bar{1}0\rangle $$ 〈 10 1 ¯ 0 〉 and pyramidal-II 〈c + a〉, which are distinct from the ground state hexagonal close packed α phase of Zr. Operation of these three modes can accommodate any deformation state. The relative preferences among the identified slip modes are examined using a mean-field crystal plasticity model and comparing the calculated deformation texture with the measurement. Knowledge of the basic crystallographic modes of slip is critical to understanding and analyzing the plastic deformation behavior of ω-Zr or mixed α-ω phase-Zr. |
| format |
article |
| author |
Anil Kumar M. Arul Kumar Irene J. Beyerlein |
| author_facet |
Anil Kumar M. Arul Kumar Irene J. Beyerlein |
| author_sort |
Anil Kumar |
| title |
First-principles study of crystallographic slip modes in ω-Zr |
| title_short |
First-principles study of crystallographic slip modes in ω-Zr |
| title_full |
First-principles study of crystallographic slip modes in ω-Zr |
| title_fullStr |
First-principles study of crystallographic slip modes in ω-Zr |
| title_full_unstemmed |
First-principles study of crystallographic slip modes in ω-Zr |
| title_sort |
first-principles study of crystallographic slip modes in ω-zr |
| publisher |
Nature Portfolio |
| publishDate |
2017 |
| url |
https://doaj.org/article/c80bc20146644df2a07ab8e7134054fe |
| work_keys_str_mv |
AT anilkumar firstprinciplesstudyofcrystallographicslipmodesinōzr AT marulkumar firstprinciplesstudyofcrystallographicslipmodesinōzr AT irenejbeyerlein firstprinciplesstudyofcrystallographicslipmodesinōzr |
| _version_ |
1718384868748951552 |