Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals
Abstract
The structures of pyramidal-II < c + a > dislocations, one of the most important defects in structural hexagonal-close-packed (HCP) metals, have not been fully characterized for many of the HCP metals in use today. Here, we employ ab initio informed phase-field dislocation dynamics to determine the minimum energy structure of pyramidal {1¯1¯22} < 11¯23 > dislocations in ten HCP metals, including Be, Co, Mg, Re, Ti, Zn, Cd, Hf, Y, and Zr. As input for the simulations, we calculate, using first-principles density functional theory, the {1¯1¯22} generalized stacking fault energy (GSFE) curves for all ten metals. From these calculations, it is found that magnetism in Co is necessary for achieving a local minimum in the GSFE curve. We observe in simulations that edge and screw character dislocations split into two partials separated by a low-energy intrinsic stacking fault. The splitting distance is shown to scale inversely with the local minimum energy normalized by the product of its shear modulus and Burgers vector. Interestingly, some HCP metals exhibit an asymmetric structure, with either unequal partial Burgers vectors or widths, in contrast to the symmetric configuration expected from linear elastic dislocation theory. We explain these structures by properties of the localmore »
- Authors:
-
[1];
[1];
[2];
[1]
- Univ. of California, Santa Barbara, CA (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1804405
- Report Number(s):
- LA-UR-20-26354
Journal ID: ISSN 2475-9953; TRN: US2212660
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 4; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Defects; Elasticity; First-principles calculations; Order parameters; Crystal structures; Metals; Density functional theory; Phase-field modeling
Citation Formats
Albrecht, Claire Marie, Kumar, Anil, Xu, Shuozhi, Hunter, Abigail, and Beyerlein, Irene Jane. Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals. United States: N. p., 2021.
Web. doi:10.1103/physrevmaterials.5.043602.
Albrecht, Claire Marie, Kumar, Anil, Xu, Shuozhi, Hunter, Abigail, & Beyerlein, Irene Jane. Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals. United States. https://doi.org/10.1103/physrevmaterials.5.043602
Albrecht, Claire Marie, Kumar, Anil, Xu, Shuozhi, Hunter, Abigail, and Beyerlein, Irene Jane. Tue .
"Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals". United States. https://doi.org/10.1103/physrevmaterials.5.043602. https://www.osti.gov/servlets/purl/1804405.
@article{osti_1804405,
title = {Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals},
author = {Albrecht, Claire Marie and Kumar, Anil and Xu, Shuozhi and Hunter, Abigail and Beyerlein, Irene Jane},
abstractNote = {The structures of pyramidal-II < c + a > dislocations, one of the most important defects in structural hexagonal-close-packed (HCP) metals, have not been fully characterized for many of the HCP metals in use today. Here, we employ ab initio informed phase-field dislocation dynamics to determine the minimum energy structure of pyramidal {1¯1¯22} < 11¯23 > dislocations in ten HCP metals, including Be, Co, Mg, Re, Ti, Zn, Cd, Hf, Y, and Zr. As input for the simulations, we calculate, using first-principles density functional theory, the {1¯1¯22} generalized stacking fault energy (GSFE) curves for all ten metals. From these calculations, it is found that magnetism in Co is necessary for achieving a local minimum in the GSFE curve. We observe in simulations that edge and screw character dislocations split into two partials separated by a low-energy intrinsic stacking fault. The splitting distance is shown to scale inversely with the local minimum energy normalized by the product of its shear modulus and Burgers vector. Interestingly, some HCP metals exhibit an asymmetric structure, with either unequal partial Burgers vectors or widths, in contrast to the symmetric configuration expected from linear elastic dislocation theory. We explain these structures by properties of the local maxima in their GSFE curves. Metals with larger degrees of elastic anisotropy result in dislocations with larger splitting distances than would be expected under the commonly used assumption of elastic isotropy. Furthermore, these findings on the sizes and asymmetry in the structures of pyramidal-II < c + a > dislocations are fundamental to understanding how these dislocations glide and interact or react with other defects when these metals are mechanically strained.},
doi = {10.1103/physrevmaterials.5.043602},
journal = {Physical Review Materials},
number = 4,
volume = 5,
place = {United States},
year = {Tue Apr 06 00:00:00 EDT 2021},
month = {Tue Apr 06 00:00:00 EDT 2021}
}
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