Mechanical properties of metal dihydrides

Schultz, Peter A.; Snow, Clark S.

doi:10.1088/0965-0393/24/3/035005

Mechanical properties of metal dihydrides

Journal Article · Thu Feb 04 00:00:00 EST 2016 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/0965-0393/24/3/035005· OSTI ID:1257987

Schultz, Peter A. ^[1]; Snow, Clark S. ^[1]

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

First-principles calculations are used to characterize the bulk elastic properties of cubic and tetragonal phase metal dihydrides, $$\text{M}{{\text{H}}_{2}}$$ {$$\text{M}$$ = Sc, Y, Ti, Zr, Hf, lanthanides} to gain insight into the mechanical properties that govern the aging behavior of rare-earth di-tritides as the constituent ³H, tritium, decays into ³He. As tritium decays, helium is inserted in the lattice, the helium migrates and collects into bubbles, that then can ultimately create sufficient internal pressure to rupture the material. The elastic properties of the materials are needed to construct effective mesoscale models of the process of bubble growth and fracture. Dihydrides of the scandium column and most of the rare-earths crystalize into a cubic phase, while dihydrides from the next column, Ti, Zr, and Hf, distort instead into the tetragonal phase, indicating incipient instabilities in the phase and potentially significant changes in elastic properties. We report the computed elastic properties of these dihydrides, and also investigate the off-stoichiometric phases as He or vacancies accumulate. As helium builds up in the cubic phase, the shear moduli greatly soften, converting to the tetragonal phase. Conversely, the tetragonal phases convert very quickly to cubic with the removal of H from the lattice, while the cubic phases show little change with removal of H. Finally, the source and magnitude of the numerical and physical uncertainties in the modeling are analyzed and quantified to establish the level of confidence that can be placed in the computational results, and this quantified confidence is used to justify using the results to augment and even supplant experimental measurements.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1257987

Alternate ID(s):: OSTI ID: 22877917

Report Number(s):: SAND--2015-5636J; 641907

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 3 Vol. 24; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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