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Title: First-principles study of crystallographic slip modes in ω-Zr

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 <101¯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. In conclusion, 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.
Authors:
 [1] ; ORCiD logo [1] ;  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Report Number(s):
LA-UR-16-26920
Journal ID: ISSN 2045-2322
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science
OSTI Identifier:
1398913

Kumar, Anil, Kumar, M. Arul, and Beyerlein, Irene Jane. First-principles study of crystallographic slip modes in ω-Zr. United States: N. p., Web. doi:10.1038/s41598-017-09153-w.
Kumar, Anil, Kumar, M. Arul, & Beyerlein, Irene Jane. First-principles study of crystallographic slip modes in ω-Zr. United States. doi:10.1038/s41598-017-09153-w.
Kumar, Anil, Kumar, M. Arul, and Beyerlein, Irene Jane. 2017. "First-principles study of crystallographic slip modes in ω-Zr". United States. doi:10.1038/s41598-017-09153-w. https://www.osti.gov/servlets/purl/1398913.
@article{osti_1398913,
title = {First-principles study of crystallographic slip modes in ω-Zr},
author = {Kumar, Anil and Kumar, M. Arul and Beyerlein, Irene Jane},
abstractNote = {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 <101¯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. In conclusion, 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.},
doi = {10.1038/s41598-017-09153-w},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {2017},
month = {8}
}

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