Publications

Mitchell, John A.

Abstract not provided.

Mitchell, John A.; Tikare, Veena T.

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Baczewski, Andrew D.; Frees, Adam F.; Gamble, John K.; Gao, Xujiao G.; Jacobson, Noah T.; Mitchell, John A.; Montano, Ines M.; Muller, Richard P.; Nielsen, Erik N.

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Mitchell, John A.

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Dalton Transactions

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

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 Pn3m polymorph of δ-ZrH1.5 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-ZrH1.5 and ε-ZrH2 are D = 299.7, 415.6 and 356.9 K, respectively, while 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.

Muller, Richard P.; Aidun, John B.; Baczewski, Andrew D.; Gao, Xujiao G.; Metodi, Tzvetan S.; Mitchell, John A.; Sterk, Jonathan D.; Gamble, John K.; Blume-Kohout, Robin J.; Jacobson, Noah T.

Abstract not provided.

Mitchell, John A.; Tikare, Veena T.

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Mitchell, John A.

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Littlewood, David J.; Silling, Stewart A.; Seleson, Pablo D.; Mitchell, John A.

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Mitchell, John A.

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Silling, Stewart A.; Mitchell, John A.

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Mitchell, John A.; Silling, Stewart A.; Littlewood, David J.

Abstract not provided.