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

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The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder. / Lumley, S. C.; Grimes, R. W.; Murphy, S. T. et al.
In: Acta Materialia, Vol. 79, 15.10.2014, p. 351-362.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Lumley, SC, Grimes, RW, Murphy, ST, Burr, PA, Chroneos, A, Chard-Tuckey, PR & Wenman, MR 2014, 'The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder', Acta Materialia, vol. 79, pp. 351-362. https://doi.org/10.1016/j.actamat.2014.07.019

APA

Lumley, 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, 351-362. https://doi.org/10.1016/j.actamat.2014.07.019

Vancouver

Lumley SC, Grimes RW, Murphy ST, Burr PA, Chroneos A, Chard-Tuckey PR et al. The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder. Acta Materialia. 2014 Oct 15;79:351-362. doi: 10.1016/j.actamat.2014.07.019

Author

Lumley, S. C. ; Grimes, R. W. ; Murphy, S. T. et al. / The thermodynamics of hydride precipitation : The importance of entropy, enthalpy and disorder. In: Acta Materialia. 2014 ; Vol. 79. pp. 351-362.

Bibtex

@article{2f018a5db3314969a841dda63fb5d445,
title = "The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorder",
abstract = "The 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 zeta 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 gamma hydride is the most stable phase, it is very close in energy to the delta phase. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.",
keywords = "Zirconium hydride, Thermodynamics, Density functional theory, Precipitation, ZIRCONIUM HYDRIDE, AB-INITIO, ALPHA-ZIRCONIUM, HYDROGEN, ZIRCALOY-2, EMBRITTLEMENT, DEFORMATION, DIFFRACTION, SOLUBILITY, STABILITY",
author = "Lumley, {S. C.} and Grimes, {R. W.} and Murphy, {S. T.} and Burr, {P. A.} and A. Chroneos and Chard-Tuckey, {P. R.} and Wenman, {M. R.}",
year = "2014",
month = oct,
day = "15",
doi = "10.1016/j.actamat.2014.07.019",
language = "English",
volume = "79",
pages = "351--362",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "PERGAMON-ELSEVIER SCIENCE LTD",

}

RIS

TY - JOUR

T1 - The thermodynamics of hydride precipitation

T2 - The importance of entropy, enthalpy and disorder

AU - Lumley, S. C.

AU - Grimes, R. W.

AU - Murphy, S. T.

AU - Burr, P. A.

AU - Chroneos, A.

AU - Chard-Tuckey, P. R.

AU - Wenman, M. R.

PY - 2014/10/15

Y1 - 2014/10/15

N2 - The 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 zeta 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 gamma hydride is the most stable phase, it is very close in energy to the delta phase. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

AB - The 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 zeta 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 gamma hydride is the most stable phase, it is very close in energy to the delta phase. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

KW - Zirconium hydride

KW - Thermodynamics

KW - Density functional theory

KW - Precipitation

KW - ZIRCONIUM HYDRIDE

KW - AB-INITIO

KW - ALPHA-ZIRCONIUM

KW - HYDROGEN

KW - ZIRCALOY-2

KW - EMBRITTLEMENT

KW - DEFORMATION

KW - DIFFRACTION

KW - SOLUBILITY

KW - STABILITY

U2 - 10.1016/j.actamat.2014.07.019

DO - 10.1016/j.actamat.2014.07.019

M3 - Journal article

VL - 79

SP - 351

EP - 362

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

ER -