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

Kumar, Anil; Kumar, M. Arul; Beyerlein, Irene Jane

doi:10.1038/s41598-017-09153-w

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

Journal Article · Mon Aug 21 04:00:00 UTC 2017 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-017-09153-w · OSTI ID:1398913

Kumar, Anil ^[1];

^[1]; Beyerlein, Irene Jane ^[2]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of California, Santa Barbara, CA (United States)

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.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: LDRD; USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1398913

Report Number(s):: LA-UR--16-26920

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Dislocation Mean Free Paths and Strain Hardening of Crystals Devincre, B.; Hoc, T.; Kubin, L. Science, Vol. 320, Issue 5884 https://doi.org/10.1126/science.1156101	journal	June 2008
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The plasticity of highly oriented nano-layered Zr/Nb composites Ardeljan, Milan; Savage, Daniel J.; Kumar, Anil Acta Materialia, Vol. 115 https://doi.org/10.1016/j.actamat.2016.05.058	journal	August 2016
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Ideal Pure Shear Strength of Aluminum and Copper Ogata, S. Science, Vol. 298, Issue 5594 https://doi.org/10.1126/science.1076652	journal	October 2002
Dislocation Mean Free Paths and Strain Hardening of Crystals Devincre, B.; Hoc, T.; Kubin, L. Science, Vol. 320, Issue 5884 https://doi.org/10.1126/science.1156101	journal	June 2008
Crystal Structures of Titanium, Zirconium, and Hafnium at High Pressures Jamieson, J. C. Science, Vol. 140, Issue 3562 https://doi.org/10.1126/science.140.3562.72	journal	April 1963
The crystallography and deformation modes of hexagonal close-packed metals Partridge, P. G. Metallurgical Reviews, Vol. 12, Issue 1 https://doi.org/10.1179/mtlr.1967.12.1.169	journal	January 1967

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