Effect of Mo content on thermal and mechanical properties of Mo–Ru–Rh–Pd alloys

Masahira, Yusuke; Ohishi, Yuji; Kurosaki, Ken; Muta, Hiroaki; Yamanaka, Shinşuke; Komamine, Satoshi; Fukui, Toshiki; Ochi, Eiji

doi:10.1016/j.jnucmat.2014.10.009

Cited by 3 publications

(1 citation statement)

References 34 publications

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“…For a comparison of our results to experimental observations, we use reported Debye temperatures of an alloy consisting of increasing Mo concentration in a 5/1/1 mixture of Ru/Rh/Pd [38]. Although this experimental alloy does not exactly match the Mo/Ru system described in this work, it nonetheless provides a useful qualitative description of the effect of adding Mo (the only bcc metal in this analysis) into the close-packed environment favored by the other three elements.…”

Section: Phonon Distributions and Entropy Of Formationmentioning

confidence: 99%

Vibrational contributions to phase stability in the Mo-Ru system

Abrecht

Clark

Schwantes

2016

Journal of Alloys and Compounds

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Density functional theory using the Perdew-Burke-Ernzerhof functional and the small displacement method was used to calculate the quasiharmonic phonon density of states (DOS) for 69 ordered structures in the Mo-Ru substitutional alloy system to estimate the effect of vibrational contributions to the free energy of formation. These structures were used to determine interaction parameters in the cluster expansion approximation up to triplet sets to incorporate the vibrational contribution into the configurational energy of formation for the randomly mixed system. The free energies calculated using this approximation are shown to resolve lingering disagreement between reported theoretical and experimental results, and the stabilizing effect of vibrational entropy is observed to improve theoretical predictions of the Mo-Ru phase diagram.

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Section: Phonon Distributions and Entropy Of Formationmentioning

confidence: 99%