Effect of Sn and Nb on generalized stacking fault energy surfaces in zirconium and gamma hydride habit planes

Udagawa, Yutaka; Yamaguchi, Masatake; Tsuru, Tomohito; Abe, Hiroaki; Sekimura, Naoto

doi:10.1080/14786435.2010.543651

Cited by 25 publications

(14 citation statements)

References 28 publications

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“…That is in agreement with the predictions of the hydrogen enhanced localized plasticity (HELP) model [14]. Similar results are presented in [4,43], where [4] is the basis for this research.…”

Section: Resultssupporting

confidence: 90%

New Zirconium Hydrogen Second Nearest Neighbor Modified Embedded Atom Method (MEAM) Potential For Simulation of Stacking Fault Energy Along the <0110> Path Of The Hexagonal Closely Packed Lattice Basal Plane

Vuksic¹

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A new Modified Embedded Atom Method (MEAM) potential for zirconium and hydrogen, called the second nearest-neighbor MEAM (2nnMEAM), was created to more effectively simulate the stacking fault energy of different zirconium hydrogen solid solutions along the < 0110 > path of the hexagonal closely packed (hcp) lattice basal plane. The 2nnMEAM is a binary alloy MEAM with a less severe screening function that enables the potential to include longer range interactions between atoms. The 2nnMEAM is required because the existing MEAM potential for zirconium and hydrogen, developed by Dr.M.Baskes (in the text referred to as the MEAM potential), although useful for bulk tests of basic physical properties of different zirconium hydrogen phases, was not capable to model the energetics associated with basal slip.

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Section: Resultssupporting

confidence: 90%

New Zirconium Hydrogen Second Nearest Neighbor Modified Embedded Atom Method (MEAM) Potential For Simulation of Stacking Fault Energy Along the <0110> Path Of The Hexagonal Closely Packed Lattice Basal Plane

Vuksic¹

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“…As suggested in Refs. [11,35,41], the effect of hydrogen on cluster stability can be included in a very simple way in the Eq. 16, through the modification of the stacking fault energy, which is the leading term for large vacancy clusters.…”

Section: Stability Of Vacancy Loopsmentioning

confidence: 99%

Hydrogen and vacancy clustering in zirconium

et al. 2016

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The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional theory evidence a strong binding of H to small vacancy clusters. The hydrogen effect on large vacancy loops is modeled through its interaction with the stacking faults. A thermodynamic modeling of H segregation on the various faults, relying on ab initio binding energies, shows that these faults are enriched in H, leading to a decrease of the stacking fault energies. This is consistent with the trapping of H by vacancy loops observed experimentally. The stronger trapping, and thus the stronger stabilization, is obtained for vacancy loops lying in the basal planes, i.e. the loops responsible for the breakaway growth observed under high irradiation dose.

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“…Alloying had been proposed to lowers the stacking fault energy [37] and by using atomistic simulations, Udagawa et al showed that Sn lower the stacking fault energy in α-Zr [43].Domain et al [44] also used atomistic simulations to study the interaction of hydrogen with stacking faults in a Zr-H solid solution.…”

Section: Hydride Growthmentioning

confidence: 99%

Hydride Growth Mechanism in Zircaloy-4: Investigation of the Partitioning of Alloying Elements

et al. 2019

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Effect of Sn and Nb on generalized stacking fault energy surfaces in zirconium and gamma hydride habit planes

Cited by 25 publications

References 28 publications

New Zirconium Hydrogen Second Nearest Neighbor Modified Embedded Atom Method (MEAM) Potential For Simulation of Stacking Fault Energy Along the <0110> Path Of The Hexagonal Closely Packed Lattice Basal Plane

New Zirconium Hydrogen Second Nearest Neighbor Modified Embedded Atom Method (MEAM) Potential For Simulation of Stacking Fault Energy Along the <0110> Path Of The Hexagonal Closely Packed Lattice Basal Plane

Hydrogen and vacancy clustering in zirconium

Hydride Growth Mechanism in Zircaloy-4: Investigation of the Partitioning of Alloying Elements

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