Finnis–Sinclair-type potential for atomistic simulation of defects behaviour in V-Ti-Ta ternary system

Qiu, Rongyang; Chen, Yangchun; Liao, Xichuan; He, Xinfu; Yang, Wen; Hu, Wangyu; Deng, Hui

doi:10.1016/j.jnucmat.2021.153231

Cited by 14 publications

(12 citation statements)

References 85 publications

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“…The cascade collision simulations were performed using the large-scale atomic/molecular massively parallel simulator (LAMMPS). [36] The Ti-V-Ta interatomic potential [37] based on the Finnis-Sinclair formalism was used, which is suitable for atomistic simulations of defects production and evolution behavior. PKA energies of 10 keV, 20 keV, and 40 keV were applied.…”

Section: Methodsmentioning

confidence: 99%

“…Furthermore, Ti atoms have positive binding energy with V atoms, while Ta atoms are repulsive to V atoms. [37] Therefore, VV and VTi dumbbells are the most stable configurations in TiVTa CSA. The formation energy of point defects can affect the evolution of clusters and help to understand the behavior of irradiation defects over a longer time scale.…”

Section: Frenkel Pairsmentioning

confidence: 99%

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Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

Zhao 赵,

Dou 豆,

He 贺

et al. 2024

Chinese Phys. B

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The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy (CSA) was studied using molecular dynamics method. We have performed displacement cascade simulations to explore the generation and evolution behaviors of irradiation defects. The results demonstrate the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure V. The peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than in pure V due to the lower formation energy of point defects. While the longer lifetime of thermal spikes relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point defects. The defect agglomeration rate in TiVTa CSA is much lower owing to the lower binding energy of interstitial clusters and reduced interstitial diffusivity. Furthermore, the occurrence probability of dislocation loops in TiVTa CSA is lower than in pure V. The reduction of primary radiation damage may enhance the radiation resistance of TiVTa CSA, and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic stage. These results can provide fundamental insights into the irradiation-induced defects evolution in refractory CSAs.

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Section: Methodsmentioning

confidence: 99%

Section: Frenkel Pairsmentioning

confidence: 99%

Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

Zhao 赵,

Dou 豆,

He 贺

et al. 2024

Chinese Phys. B

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“…In this work, we develop a semi-empirical Finnis-Sinclair (FS) potential for V-Ti-Ta-Nb quaternary alloys based on our recently developed V-Ti-Ta ternary potential [40]. There are some empirical potentials for pure element Nb, e.g.…”

Section: Introductionmentioning

confidence: 99%

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Qiu¹,

Chen²,

Liao³

et al. 2022

J. Phys.: Condens. Matter

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High-entropy alloys (HEAs) hold promise as candidate structural materials in future nuclear energy systems. Body-centered cubic V-Ti-Ta-Nb HEAs have received extensive attention due to their excellent mechanical properties. In this work, the Finnis-Sinclair interatomic potential for quaternary V-Ti-Ta-Nb HEAs has been fitted based on the defect properties obtained with the density functional theory (DFT) calculations. The new potential for Nb accurately reproduces the vacancy formation energy, vacancy migration energy and interstitial formation energy. The typical radiation defect properties predicted by the alloy potential were consistent with the DFT results, including the binding energies between substitutional solute atoms, the binding energy between substitutional atoms and vacancies, and the formation energy of interstitial solute atoms. In addition, the mixing enthalpies of the alloys were also consistent with the DFT results. The present potential can also describe reasonably the cascade collision process of quaternary V-Ti-Ta-Nb HEAs.

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“…Among the interatomic potential theories above, the FS theory has the advantages of simple functional form, wide range of applicable elements (especially transition metals), high accuracy in calculating point defects properties and surface properties and less time required for large scale calculations (Hyodo et al. , 2020a, b; Qiu et al. , 2021).…”

Section: Introductionmentioning

confidence: 99%

“…This modified analytical EAM (MAEAM) theory had been proved successfully to calculate the structural stability, phonon spectrum, coefficient of thermal expansion and elastic constants of the BCC transition metals. Among the interatomic potential theories above, the FS theory has the advantages of simple functional form, wide range of applicable elements (especially transition metals), high accuracy in calculating point defects properties and surface properties and less time required for large scale calculations (Hyodo et al, 2020a, b;Qiu et al, 2021). However, the repulsive potential of the FS theory at close distances deviates from the Rose equation.…”

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confidence: 99%

Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential

Wei

Zhou

Wang

et al. 2022

MMMS

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PurposeThe purpose of this study is to propose extended potentials and investigate the applicability of extended Finnis–Sinclair (FS) potential to Cr with the unit cell structure of body-centered cubic (BCC Cr).Design/methodology/approachThe parameters of each potential are determined by fitting the elastic constants, cohesive energy and mono-vacancy formation energy. Furthermore, the ability of the extended FS potential to describe the crystal defect properties is tested. Finally, the applicability of reproducing the thermal properties of Cr is discussed.FindingsThe internal relationship between physical properties and potential function is revealed. The mathematical relationship between physical properties and potential function is derived in detail. The extended FS potential performs well in reproducing physical properties of BCC Cr, such as elastic constants, cohesive energy, surface energy and the properties of vacancy et al. Moreover, good agreement is obtained with the experimental data for predicting the melting point, specific heat and coefficient of thermal expansion.Originality/valueIn this study, new extended potentials are proposed. The extended FS potential is able to reproduce the physical and thermal properties of BCC Cr. Therefore, the new extended potential can be used to describe the crystal defect properties of BCC Cr.

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Finnis–Sinclair-type potential for atomistic simulation of defects behaviour in V-Ti-Ta ternary system

Cited by 14 publications

References 85 publications

Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

Molecular dynamics study of primary radiation damage in TiVTa concentrated solid-solution alloy

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential

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