Energetics of binary Zr–Nb, Zr–Sn and Nb–Sn alloys and solute-vacancy binding: DFT calculations

Wu, Lu; Kharchenko, Vasyl O.; Kharchenko, Dmitrii O.; Pan, Rongjian

doi:10.1016/j.mtcomm.2020.101765

Cited by 5 publications

(3 citation statements)

References 25 publications

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“…Moreover, time scales for emergence of fine precipitates at aging and incubation dose for formation of radiation induced precipitates relate qualitatively to scales observed experimentally. Local distribution of nonequilibrium vacancies around β-precipitates corresponds to results of atomistic modeling [78,79] and can be used for interpretation results of positron annihilation in Zr-Nb alloys [58]. Dynamics and statistical properties of precipitates dissolution in unirradiated sample and radiation induced precipitation is studied in details.…”

Section: Discussionmentioning

confidence: 98%

Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy

Kharchenko¹,

Xin²,

Wu³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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Precipitation at thermal treatment and radiation induced precipitation in Zirconium alloy with low concentration of Nb is studied. A corresponding phase field model by taking into account ballistic mixing and dynamics of point defects with their sinks (dislocation loops) is developed. Analysis of precipitation dynamics and statistical distributions of precipitates with local rearrangement of non-equilibrium vacancies around precipitates is provided. It is shown that the competition between ballistic mixing and the thermodynamic force plays a major role in kinetics of radiation induced precipitation and precipitates dissolution. The estimation of mechanical properties of the material at irradiation at reactor conditions is provided.

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Section: Discussionmentioning

confidence: 98%

Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy

Kharchenko¹,

Xin²,

Wu³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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“…Theoretical studies of Zr-based alloys with Tin and Niobium doping indicate that Sn atoms tend to dissolve in α-Zr matrix localizing vacancies, whereas Nb atoms form β-phase clusters and have a repulsive interaction with vacancies [22,23]. In this case a problem of studying local rearrangement of concentration of two sort of atoms and vacancies arises in systems with extra-small content of doping when precipitates of some stable size are formed.…”

Section: Introductionmentioning

confidence: 99%

Phase field modeling of precipitation in Zr-1%Nb-1%Sn alloy: A study of statistical properties and mechanical response

Kharchenko

Kong²,

Xin³

et al. 2023

Phys. Scr.

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We develop the phase field model to simulate precipitation of secondary phase in ternary alloys with extra-small content of doping. This approach is applied to study $\beta$-phase precipitation in the model system of commercial alloy Zr-Nb-Sn at thermal treatment. An analysis of local rearrangement of doping and equilibrium vacancies during precipitation has shown that the dissolved Tin is mostly segregated around phase interface by trapping vacancies. Kinetics of precipitation, size and distribution of the precipitates, concentration of the species in precipitates and matrix are studied where it is revealed that Lifshits-Slyozov-Wagner distribution can be used to predicate statistical properties of precipitates. Mechanical response including the plastic deformations in precipitated solid is discussed. It is shown that yield strength change increases during precipitation. Yield and ultimate stresses are studied at different shear rates for the annealed alloy. A transition to plastic flow is described by means of dislocation structure evolution. Formation and growth of slip planes and dislocation loop-precipitate interaction governed by elastic moduli difference is analyzed. It is shown that emergence of dislocation loops around precipitates follows the Orowan mechanism.

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“…As usual, in corresponding theoretical modelling one uses data obtained at different hierarchical levels allowing to capture main mechanisms, governing studied phenomenon and provide multi-scale or hy-brid simulations including several methods operating on different levels of description. In order to get energetic parameters governing interaction of point defects and clusters with alloying elements and extended defects (dislocation lines, loops, grain boundaries) one usually exploits calculations from first principles [14][15][16][17][18][19][20]. Molecular dynamics and object kinetic Monte Carlo (OKMC) simulations (extending the time and length scale of molecular dynamics) give information about primary radiation damages and properties of defect clustering at elevated temperatures [21][22][23][24][25][26].…”

Section: Introductionmentioning

confidence: 99%

Study of Dislocation Loops Growth in Zr–Sn–Alloys Under Neutron Irradiation by Rate Theory Modelling

Wu¹,

Xin²,

Kharchenko³

et al. 2022

Metallofiz. Noveishie Tekhnol.

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We extend reaction rate theory to study dislocation loops growth and associated radiation growth in binary Zr-Sn alloys under neutron irradiation at reactor conditions. A model to describe experimental data for loops' number density is proposed. We discuss dose dependences of dislocation loop radii, their densities and growth strains and analyse an influence of irradiation temperature and sinks' strengths on statistical properties of loops. A competition between the interstitial and vacancy -type loops is studied. Local loops distribution inside grains is analysed. Estimation of hardening of material is provided. Obtained results are compared with experimental observations.

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Energetics of binary Zr–Nb, Zr–Sn and Nb–Sn alloys and solute-vacancy binding: DFT calculations

Cited by 5 publications

References 25 publications

Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy

Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy

Phase field modeling of precipitation in Zr-1%Nb-1%Sn alloy: A study of statistical properties and mechanical response

Study of Dislocation Loops Growth in Zr–Sn–Alloys Under Neutron Irradiation by Rate Theory Modelling

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