First-principles comparative study of UN and Zr corrosion
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DOI: 10.1016/j.jnucmat.2019.06.017
Abstract: Abstract We studied surface corrosion effects on Zr and UN using first-principles density functional theory-based calculations. We focused on the energetics of Zr (1000), UN (100) and UN (110) surfaces, exposed to water and oxygen.… read more here.
Keywords: surface; comparative study; principles comparative; first principles ... See more keywords
A First-Principles Comparative Study on the Elastic and Related Properties of Ti3AC2 (A = Si, Ir, and Au) MAX Phases
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DOI: 10.3390/ma18102296
Abstract: The elastic, mechanical, acoustic, and thermal properties of Ti3SiC2, Ti3IrC2, and Ti3AuC2 MAX phases were systematically investigated using first-principles calculations based on density functional theory. The computed lattice parameters and elastic, mechanical, and acoustic properties… read more here.
Keywords: max phases; principles comparative; max; ti3irc2 ti3auc2 ... See more keywords