The thermodynamics of hydride precipitation: the importance of entropy, enthalpy and disorder

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dc.contributor.authorLumley, SWen_AU
dc.contributor.authorGrimes, RWen_AU
dc.contributor.authorMurphy, STen_AU
dc.contributor.authorBurr, PAen_AU
dc.contributor.authorChroneos, Aen_AU
dc.contributor.authorChard-Tuckey, PRen_AU
dc.contributor.authorWenmam, MRen_AU
dc.date.accessioned2016-09-15T02:14:54Zen_AU
dc.date.available2016-09-15T02:14:54Zen_AU
dc.date.issued2014-10-15en_AU
dc.date.statistics2016-09-09en_AU
dc.description.abstractThe precipitation of zirconium hydrides from Zr solid solution was investigated using first-principles lattice dynamics simulations. These included the temperature-dependent vibrational enthalpy and vibrational entropy combined with the configurational entropy terms. In contrast with previous approaches, it was found that the latent enthalpy alone is not sufficient to fully describe precipitation of hydrides; a full thermodynamic assessment is required. In particular, the vibrational enthalpy of precipitation assists in stabilizing hexagonal close-packed hydrides and is especially important in forming the metastable ζζ phase. The configurational entropy change during precipitation favours face-centred cubic hydrides. Given this, at concentrations below 300 ppm H, no hydride precipitation is predicted, suggesting that when hydrides are seen in those materials it is because the local concentration of H is greater than that measured globally. While γγ hydride is the most stable phase, it is very close in energy to the δδ phase. © 2014 Acta Materialia Inc.en_AU
dc.identifier.citationLumley, S. C., Grimes, R. W., Murphy, S. T., Burr, P. A., Chroneos, A., Chard-Tuckey, P. R., & Wenman, M. R. (2014). The thermodynamics of hydride precipitation: the importance of entropy, enthalpy and disorder. Acta Materialia, 79(0), 351-362. doi:10.1016/j.actamat.2014.07.019en_AU
dc.identifier.govdoc7105en_AU
dc.identifier.issn1359-6454en_AU
dc.identifier.journaltitleActa Materialiaen_AU
dc.identifier.pagination351-362en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.actamat.2014.07.019en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7523en_AU
dc.identifier.volume79en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectZirconium hydridesen_AU
dc.subjectThermodynamicsen_AU
dc.subjectPrecipitationen_AU
dc.subjectEntropyen_AU
dc.subjectHydridesen_AU
dc.subjectDensity functional methoden_AU
dc.titleThe thermodynamics of hydride precipitation: the importance of entropy, enthalpy and disorderen_AU
dc.typeJournal Articleen_AU
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