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Title: First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes

Abstract

Here, we present first-principles density functional theory calculations to study the α-ω phase transformation in Ti and Zr and its coupling to slip modes of the two phases. We first investigate the relative energetics of all possible slip systems in the α and ω phases to predict the dominant slip system that is activated during a plastic deformation under an arbitrary load. Using this and the crystallographic orientation relationships between α and ω phases, we construct low energy α/ω interfaces and study the energetics of the slip system at the interface between α and ω to compare to the slip systems in the bulk phases. We find that for a particular crystallographic orientation relationship, where (basal)α ∥ (prismatic–II)ω, and [a]α ∥ [c]ω, the slip at the interface is preferred compared to its bulk counterparts. This implies that the plastically deformed α/ω phase with this orientation relationship prefers to retain the interface (or coexisting phases) than transforming back to the pure phase after unloading. This is consistent with the observation that the ω-phase is retained in samples loaded in flyer plate experiments or under high-pressure torsion. Furthermore, calculation of the energy barrier for α to ω phase transformation as a functionmore » of glide at the α/ω interface shows significant coupling between the α-ω phase transformation and slip modes in Ti and Zr.« less

Authors:
 [1];  [1];  [1]
  1. 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:
1477717
Alternate Identifier(s):
OSTI ID: 1418727
Report Number(s):
LA-UR-17-28452
Journal ID: ISSN 0021-8979
Grant/Contract Number:  
AC52-06NA25396; ASC
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Material Science

Citation Formats

Kumar, Anil, Bronkhorst, Curt A., and Lookman, Turab. First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes. United States: N. p., 2018. Web. https://doi.org/10.1063/1.5007074.
Kumar, Anil, Bronkhorst, Curt A., & Lookman, Turab. First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes. United States. https://doi.org/10.1063/1.5007074
Kumar, Anil, Bronkhorst, Curt A., and Lookman, Turab. Sun . "First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes". United States. https://doi.org/10.1063/1.5007074. https://www.osti.gov/servlets/purl/1477717.
@article{osti_1477717,
title = {First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes},
author = {Kumar, Anil and Bronkhorst, Curt A. and Lookman, Turab},
abstractNote = {Here, we present first-principles density functional theory calculations to study the α-ω phase transformation in Ti and Zr and its coupling to slip modes of the two phases. We first investigate the relative energetics of all possible slip systems in the α and ω phases to predict the dominant slip system that is activated during a plastic deformation under an arbitrary load. Using this and the crystallographic orientation relationships between α and ω phases, we construct low energy α/ω interfaces and study the energetics of the slip system at the interface between α and ω to compare to the slip systems in the bulk phases. We find that for a particular crystallographic orientation relationship, where (basal)α ∥ (prismatic–II)ω, and [a]α ∥ [c]ω, the slip at the interface is preferred compared to its bulk counterparts. This implies that the plastically deformed α/ω phase with this orientation relationship prefers to retain the interface (or coexisting phases) than transforming back to the pure phase after unloading. This is consistent with the observation that the ω-phase is retained in samples loaded in flyer plate experiments or under high-pressure torsion. Furthermore, calculation of the energy barrier for α to ω phase transformation as a function of glide at the α/ω interface shows significant coupling between the α-ω phase transformation and slip modes in Ti and Zr.},
doi = {10.1063/1.5007074},
journal = {Journal of Applied Physics},
number = 4,
volume = 123,
place = {United States},
year = {2018},
month = {1}
}

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Cited by: 1 work
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Figures / Tables:

FIG. 1 FIG. 1: Effect of on-site electronic correlation (Hubbard parameter U) on relative stability of the α and ω phases under pressure for Ti and Zr. The positive pressure corresponds to hydrostatic compression in the system.

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    Works referencing / citing this record:

    Transformation pathway from alpha to omega and texture evolution in Zr via high-pressure torsion
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