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Alpha to omega martensitic phase transformation pathways in pure Zr

•This Ab-initio study determines lowest enthalpy barrier TP for α→ω in Zr.•Most favorable TP has a C2/c common sp. gr. and 22meV/atom enthalpy barrier at 0K.•This TP comprises of small strains and atomic shuffles compared to other TP.•Softening of C44 and ωE2g associated with change in E2g phonon mo...

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Published in:Journal of alloys and compounds 2014-02, Vol.586, p.693-698
Main Authors: Ghosh, Partha S., Arya, A., Tewari, R., Dey, G.K.
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cited_by cdi_FETCH-LOGICAL-c372t-79194189c137e73594994f5eaf5c617c1c3939895f47e1f436e4ebe3472400ea3
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description •This Ab-initio study determines lowest enthalpy barrier TP for α→ω in Zr.•Most favorable TP has a C2/c common sp. gr. and 22meV/atom enthalpy barrier at 0K.•This TP comprises of small strains and atomic shuffles compared to other TP.•Softening of C44 and ωE2g associated with change in E2g phonon mode potential landscape.•E2g phonon mode and pressure shows a similar topological change in band structure. This first principles study attempts to find the lowest enthalpy barrier transformation pathway (TP) for pressure induced α→ω transformation in pure Zr by systematically studying TPs suggested experimentally along with TPs generated from symmetry analysis. We find that symmetry generated pathways and model pathways given from experimental inputs essentially outline the same subset of possible pathways. The most favorable TP, comprising of smaller strains and atomic shuffles compared to others, has a C2/c as a common space group along the TP with enthalpy barrier of 22meV/atom at 0K. It is evident from the study that the softening of shear elastic constant C44 and Γ point transverse optical phonon frequency as a function of pressure in α-Zr are associated with change in effective potential landscape for the E2g phonon at Γ point of the Brillouin zone. The calculated electronic band structure as a function of pressure and E2g phonon mode shows a similar topological change in the band structure which drives this transformation.
doi_str_mv 10.1016/j.jallcom.2013.10.045
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This first principles study attempts to find the lowest enthalpy barrier transformation pathway (TP) for pressure induced α→ω transformation in pure Zr by systematically studying TPs suggested experimentally along with TPs generated from symmetry analysis. We find that symmetry generated pathways and model pathways given from experimental inputs essentially outline the same subset of possible pathways. The most favorable TP, comprising of smaller strains and atomic shuffles compared to others, has a C2/c as a common space group along the TP with enthalpy barrier of 22meV/atom at 0K. It is evident from the study that the softening of shear elastic constant C44 and Γ point transverse optical phonon frequency as a function of pressure in α-Zr are associated with change in effective potential landscape for the E2g phonon at Γ point of the Brillouin zone. 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This first principles study attempts to find the lowest enthalpy barrier transformation pathway (TP) for pressure induced α→ω transformation in pure Zr by systematically studying TPs suggested experimentally along with TPs generated from symmetry analysis. We find that symmetry generated pathways and model pathways given from experimental inputs essentially outline the same subset of possible pathways. The most favorable TP, comprising of smaller strains and atomic shuffles compared to others, has a C2/c as a common space group along the TP with enthalpy barrier of 22meV/atom at 0K. It is evident from the study that the softening of shear elastic constant C44 and Γ point transverse optical phonon frequency as a function of pressure in α-Zr are associated with change in effective potential landscape for the E2g phonon at Γ point of the Brillouin zone. 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subjects Band structure of solids
Barriers
Computer simulations
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Elasticity, elastic constants
Electronic band structure
Enthalpy
Exact sciences and technology
High pressure
Lattice dynamics
Martensitic transformations
Materials science
Mathematical models
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Pathways
Phase diagrams and microstructures developed by solidification and solid-solid phase transformations
Phase transitions
Phonon states and bands, normal modes, and phonon dispersion
Phonons
Phonons and vibrations in crystal lattices
Physics
Symmetry
Transformations
title Alpha to omega martensitic phase transformation pathways in pure Zr
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