Solubility in Zr-Nb alloys from first-principles

Cottura, Maeva; Clouet, Emmanuel

doi:10.1016/j.actamat.2017.10.035

Cited by 39 publications

(9 citation statements)

References 68 publications

(100 reference statements)

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“…The mixing solution energy, Ω α,β mix , of a substitutional B atom in a matrix of A atoms with α or β structure, is obtained as [19],…”

Section: The Energetic Of the Zr-nb System Iv1 Mixing Solution Energymentioning

confidence: 99%

HYDROGEN DIFFUSION IN HCP Zr

García¹,

Ramunni²

2022

AnAFA

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We study the behavior of hydrogen (H) in theαandβphases of Zr and in theβphase of Nb, using the Siesta andVasp first principles codes based on the density functional theory (DFT). We calculate the hydrogen solution energy, the binding energy of the H-H and H-Nb complexes, as well as, the mixing energy of the Zr-Nb system. Furthermore, we have proposed a simple model for the study of the hydrogen diffusion (DH) mediated by interstitial mechanism in hcp Zr. We find that interstitial hydrogen diffuses isotropically according to DH=1.1×10−7exp(−42 KJ.mol−1/RT)(m2/s). Our results are in good agreement with experimental data and other Kinetic Monte Carlo (KMC) calculations. Finally, the formation energies of the three most stable hydrides in the hcp Zr phase were also calculated.

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“…The mixing solution energy, Ω α,β mix , of a substitutional B atom in a matrix of A atoms with α or β structure, is obtained as [19],…”

Section: The Energetic Of the Zr-nb System Iv1 Mixing Solution Energymentioning

confidence: 99%

HYDROGEN DIFFUSION IN HCP Zr

García¹,

Ramunni²

2022

AnAFA

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“…Determining the ECIs from site energies thus provides a clear distinction between the chemical and elastic driving forces that control the phase diagrams. This is a great advantage compared with Calphad, which consists of writing the mixing enthalpy as a polynomial function and determining the coefficients from thermodynamic, experimental, or ab initio data [49,50].…”

Section: Thermodynamic Driving Forces Of Alloysmentioning

confidence: 99%

“…The energies of site, and thus the ECIs, allow one to decompose the mixing and permutation enthalpies into chemical contribution [related to local effects that drive short-range order (SRO)] and elastic contribution (related to the variation of the volume with the concentration). This analysis gives a physical content to Calphad-type empirical methods [49,50].…”

Section: Introductionmentioning

confidence: 99%

Effective site energy and cluster expansion approaches for the study of phase diagrams

2021

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We apply the cluster expansion (CE) method to determine the effective cluster interactions (ECIs) from a simple energetic model that depends on both local and global composition. This model is defined by the site energies of random solid solutions of a one-dimensional alloy Co-Pt. We explore how these local and global dependencies are reflected on the cluster interactions. The energies of the structures are not well reproduced with concentration-independent interactions. Moreover, the interactions have a larger range than the energetic model which is limited to the nearest neighbors. By fitting the ECIs on the site energies, we suggest a mean-field-type weighting of the excess variables present in clusters of large size. We show that the site energy formalism controls the size of the clusters required for CE convergence and their concentration dependence. Finally, we take advantage of the site energy formalism to describe the elastic and chemical effects that control the thermodynamics of the alloy as a function of the ECIs.

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“…Commonly, quantitative methods to measure Nb content in a Zr matrix have high uncertainty due to the similar atomic structure and the low solubility limit. The large spread in the reported values for Nb content in α-Zr matrix (0.07-0.6 at% [26,27,28]), makes the Nb solubility limit uncertain. It has even been difficult to achieve an accurate estimate using the high resolution of the Atom Probe Tomography technique [9,29,30], because the measurement volume is so small that the representativeness of the bulk sample is lost [31,32].…”

Section: Introductionmentioning

confidence: 99%

Accurate quantitative EDS-TEM analysis of precipitates and matrix in equilibrium (α+β) Zr–1Nb alloys with Ta addition

Ferreirós

Alonso

Quirós

et al. 2020

Journal of Alloys and Compounds

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Solubility in Zr-Nb alloys from first-principles

Cited by 39 publications

References 68 publications

HYDROGEN DIFFUSION IN HCP Zr

HYDROGEN DIFFUSION IN HCP Zr

Effective site energy and cluster expansion approaches for the study of phase diagrams

Accurate quantitative EDS-TEM analysis of precipitates and matrix in equilibrium (α+β) Zr–1Nb alloys with Ta addition

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