Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

Weck, Philippe F.; Kim, Eunja; Tikare, Veena; Mitchell, John A.

doi:10.1039/c5dt03403e

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

Journal Article · 13 October 2015 · Dalton Transactions

DOI:https://doi.org/10.1039/c5dt03403e· OSTI ID:1259850

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]; Tikare, Veena ^[1]; Mitchell, John A. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

Here, the elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy cubic Pn-3m with combining macron]m polymorph of δ-ZrH_1.5 does not satisfy all the Born requirements for mechanical stability, unlike its nearly degenerate tetragonal P4₂/mcm polymorph. Elastic moduli predicted with the Voigt–Reuss–Hill approximations suggest that mechanical stability of α-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates is limited by the shear modulus. According to both Pugh's and Poisson's ratios, α-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates can be considered ductile. The Debye temperatures predicted for γ-ZrH, δ-ZrH_1.5 and ε-ZrH₂ are θ_D = 299.7, 415.6 and 356.9 K, respectively, while θ_D = 273.6, 284.2, 264.1 and 257.1 K for the α-Zr, Zry-4, ZIRLO and M5 matrices, i.e. suggesting that Zry-4 possesses the highest micro-hardness among Zr matrices.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE), Fuel Cycle Technologies (NE-5)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1259850

Report Number(s):: SAND-2015-6776J; ICHBD9; 598887

Journal Information:: Dalton Transactions, Vol. 44, Issue 43; ISSN 1477-9226

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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