An Atomic Scale Study of Structural and Electronic Properties for $\alpha$-Zirconium with Single Vacancies and Vacancy Clusters

Kharchenko, Vasyl O.; Kharchenko, D. O.; Wu, Xiaoyong; Wen, Bo; Wu, Lu; Zhang, W.

doi:10.15407/mfint.38.09.1195

Cited by 3 publications

(4 citation statements)

References 31 publications

(33 reference statements)

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“…in the α-Zr [12]. However, the trap capability of small-vacancy clusters doped with alloying elements (Sn, Fe, Cr, and Nb) in the α-Zr has rarely been reported, especially for theoretical investigations.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, first-principle calculations are capable of predicting the structure stability. Previous works show the structural and electronic properties of one-vacancy and vacancy clusters in the α-Zr [12]. However, the trap capability of small-vacancy clusters doped with alloying elements (Sn, Fe, Cr, and Nb) in the α-Zr has rarely been reported, especially for theoretical investigations.…”

Section: Introductionmentioning

confidence: 99%

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Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study

et al. 2022

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Zirconium alloys are subjected to a fast neutron flux in nuclear reactors, inducing the creation of a large number of point defects, both vacancy and self-interstitial. These point defects then diffuse and can be trapped by their different sinks or can cluster to form larger defects, such as vacancy and interstitial clusters. In this work, the trapping capability of small-vacancy clusters (two/three vacancies, V2/V3) in the α-Zr doped with alloying elements (Sn, Fe, Cr, and Nb) has been investigated by first-principle calculations. Calculation results show that for the supercells of α-Zr containing 142-zirconium atoms with the two-vacancy cluster, alloying elements of Sn and Nb in the second vacant site (V2) and Cr in the first vacant site (V1) are more easily trapped by two vacancies, respectively. However, the two sites are both captured more easily by two vacancies for Fe in the supercells of α-Zr containing 142-zirconium atoms inside due to the similar value of the Fermi level. For the supercells of α-Zr containing 141-zirconium atoms with the three-vacancy cluster, the alloying element of Sn in the third vacant site (V’3), Fe in the first vacant site (V’1), and Cr and Nb in the second vacant site (V’2) are more easily trapped by three vacancies, respectively.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study

et al. 2022

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“…This model was exploited to study phase decomposition and patterning processes under irradiation (see [8,9,[33][34][35][36][37]). It is known that a generation of point defects due to irradiation produces structural disorder and results in emergence of uncompensated deformation fields.…”

Section: Downloaded By [University Of Otago] At 23:56 29 July 2015mentioning

confidence: 99%

“…This model of the ballistic mixing was proposed in Ref. [32] and effectively used to study pattern formation in crystalline one-component systems and phase separation processes in binary systems under sustained irradiation [8,9,[33][34][35][36][37]. In our study we consider two cases of constant rate mechanical loading: (i) shear strain and (ii) cyclic loading.…”

Section: Introductionmentioning

confidence: 99%

Modeling microstructure evolution of binary systems subjected to irradiation and mechanical loading

Kharchenko

Shchokotova

Lysenko

et al. 2015

Radiation Effects and Defects in Solids

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We study a change in mechanical properties of binary systems subjected to irradiation influence described by ballistic flux of atomic mixing having regular and stochastic contributions. By using numerical modeling based on the phase field approach we study dynamics of deformation fields in a previously irradiated system and in the binary system deformed during irradiation. An influence of both deterministic and stochastic components of ballistic flux onto both yield strength and ultimate strength is studied. We have found that degradation of mechanical properties relates to the formation of percolating clusters of shear bands. Considering a hardening coefficient we analyze stages of plastic deformation of both initially irradiated alloy and alloy subjected to sustained irradiation. Stability of binary alloy under mechanical loading in the form of shear strain with a constant rate and cyclic deformation is discussed.

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The helium-vacancy complexes and helium bubbles formation mechanism in chromium: a comprehensive first-principle study

Jia,

Li,

Zhang

et al. 2023

J Mater Sci

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An Atomic Scale Study of Structural and Electronic Properties for $\alpha$-Zirconium with Single Vacancies and Vacancy Clusters

Cited by 3 publications

References 31 publications

Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study

Trapping Capability of Small Vacancy Clusters in the α-Zr Doped with Alloying Elements: A First-Principles Study

Modeling microstructure evolution of binary systems subjected to irradiation and mechanical loading

The helium-vacancy complexes and helium bubbles formation mechanism in chromium: a comprehensive first-principle study

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