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

Kumar, Anil; Bronkhorst, Curt A.; Lookman, Turab

doi:10.1063/1.5007074

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

Journal Article · 28 January 2018 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5007074 · OSTI ID:1477717

Kumar, Anil ^[1]; Bronkhorst, Curt A. ^[1]; Lookman, Turab ^[1]

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

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.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396; ASC

OSTI ID:: 1477717

Alternate ID(s):: OSTI ID: 1418727

Report Number(s):: LA-UR-17-28452

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 4; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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