First-principles study of the binding preferences and diffusion behaviors of solutes in vanadium alloys

Deng, Lei; Zhang, Xingming; Tang, Jianfeng; Deng, Hang; Xiao, Shifang; Hu, Wangyu

doi:10.1016/j.jallcom.2015.11.085

Cited by 36 publications

(12 citation statements)

References 55 publications

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“…Systematic DFT studies by Deng et al [55] of the binding energies between 3d, 4d, and 5d solutes in vanadium alloys demonstrated that most of solute-solute interactions are repulsive with negative binding energies at the 1nn sites, while the interactions of larger Sc-Sc/Zr-Zr/Y-Y/La-La solute pairs are attractive, as shown in Fig. 2.…”

Section: Interactions Between Substitutional Solute Atomsmentioning

confidence: 96%

“…This is because the strong Ti-vacancy/Y-vacancy attractions result in lower activation energies and higher diffusion constant (pre-exponential) D 0 with respect to Cr and V. The predicted activation energies for Ti and Y are 2.78 eV and 2.59 eV, which are lower than that of Cr with 3.12 eV. Recently, Deng et al [55] systemically studied the substitutional solute-vacancy binding energies and solute migration energies of 3d, 4d, and 5d transition metal elements in vanadium alloys. Large solutes, such as Sc, Ti, Zr, and Y, have large binding energies for binding with vacancies.…”

Section: Interactions Between Substitutional Solute Atoms and Vacanciesmentioning

confidence: 96%

“…[54] e DFT results (VASP-PBE-GGA) from Ref. [55] f Unpublished DFT results (VASP-PBE-GGA, "V" potential with 4s 2 3d 3 ) from our calculations g DFT results (VASP-PW91-GGA) from Ref. [56] h DFT results (VASP-PW91-GGA) from Ref.…”

Section: Substitutional Solute Atoms In Vanadiummentioning

confidence: 97%

“…Table 1 summarizes the formation energies of various vacancies and self-interstitial atoms in body-centered cubic (bcc) vanadium obtained by DFT calculations [50][51][52][53][54][55][56][57][58]. The vacancy formation energy is 2.51 eV [50] predicted by the package of the linear combination of atomic type orbitals (PLATO) code within the Perdew-Burke-Ernzerhof (PBE), 2.28 eV [52] (2.36 eV [53], 2.19 eV [54] and 2.74 eV [55]) predicted by Vienna ab initio Simulation Package (VASP) code within PBE, 2.13 eV [56] (2.14 eV [57]) predicted by the VASP code within Perdew-Wang (PW91), and 2.46 eV [54] predicted by VASP code within local density approximation (LDA), respectively, which are in well line with the experimental value of 2.1-2.2 eV [11] and 2.2 ± 0.4 eV [59]. The vacancy migration energy has been calculated to be 0.62 eV by PLATO [50], 0.64 eV [56] and 0.69 eV [60] from VASP-PW91, and 0.49 eV [55] and 0.46 eV from VASP within the revised PBE with a reduced gradient dependence for solids and surfaces (PBEsol) [61], which is lower than the experimental data of 1.2 ± 0.1 eV [59].…”

Section: Vacanciesmentioning

confidence: 99%

“…2nn nearest-neighbor solute-solute binding energies as a function of the solute impurity volume for 3d, 4d, and 5d solutes from first-principles calculations. Reproduced with permission from Ref [55]…”

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confidence: 99%

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A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

Zhao

Zou

et al. 2021

Tungsten

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Vanadium alloys are the promising first wall and blanket materials for fusion reactors. Large amounts of helium (He) and hydrogen (H) impurities are produced inside the materials along with irradiation defects under neutron irradiation, leading to bubble formation and microstructure changes, which will degrade the thermal and mechanical properties of vanadium alloys. The microstructure changes of materials are influenced by the interactions of point defects with solute atoms. Nowadays, first-principles calculations are intensively performed to elucidate these interactions, clustering, and dissolution, which can provide valuable information for the design of high-performance anti-irradiation materials. This paper reviews the recent findings of the interactions of point defects (vacancies, self-interstitial atoms) with substitutional solutes and interstitial solutes (C, O, N, H, and He) as well as their clusters in vanadium and its alloys from first-principles calculations.

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Section: Interactions Between Substitutional Solute Atomsmentioning

confidence: 96%

Section: Interactions Between Substitutional Solute Atoms and Vacanciesmentioning

confidence: 96%

Section: Substitutional Solute Atoms In Vanadiummentioning

confidence: 97%

Section: Vacanciesmentioning

confidence: 99%

mentioning

confidence: 99%

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A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

Zhao

Zou

et al. 2021

Tungsten

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Research on the Lattice Matching of Different Solute Atoms in BCC Fe: A Molecular Dynamics Simulation

Zhang

et al. 2022

Crystal Research and Technology

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In this article, molecular dynamics simulation is used to primarily explore the lattice matching problem of solute atoms in different configurations after entering the Fe lattice at 0 K temperature. It reveals that by changing the initial configurations, metal solute atoms (Cr, Cu, Ti, Al) are more stable in the <110> configuration while C atom tends to stay in the octahedral gap of the BCC lattice. In addition, the matching mechanisms of different solute atoms in BCC Fe lattice in different configurations are elaborated in detail. The relaxation of metal solute atoms in different configurations eventually forms different stable structures while C atoms only exist in the nearest‐neighbor octahedral gap of the BCC Fe lattice in each configuration.

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The structure evolution of titanium–vacancy complex in a vanadium-based alloy

Tang

Guo

2020

J Mater Sci

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Under irradiation conditions, excess point defects interact strongly with the solute atoms in fusion reactor materials. The solutes can bind with point defects and form clusters such as solute-vacancy complexes. The evolution of these complexes at long timescale significantly influences the mechanical properties of the irradiated materials. In this study, we mainly use climbing image nudged elastic band method to investigate the evolution and migration of titaniumvacancy complexes in a vanadium-based alloy. The transition pathways associated with atomic trajectories of complex evolution in bulk and in grain boundary vicinity are calculated. Results show that both basin energies and transition barriers are affected when a complex is in grain boundary vicinity. The evolution is revealed to be driven by multiple titanium-vacancy interactions synergistically. The migration is supposed to be induced by two mechanisms: the vacancy reorientation jumps and complex dissociation-reformation which are both based on titanium-vacancy interactions. This research contributes to the understanding of solute diffusion and early-stage radiation defects in vanadium-based alloys.

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First-principles study of the binding preferences and diffusion behaviors of solutes in vanadium alloys

Cited by 36 publications

References 55 publications

A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

A review of solute-point defect interactions in vanadium and its alloys: first-principles modeling and simulation

Research on the Lattice Matching of Different Solute Atoms in BCC Fe: A Molecular Dynamics Simulation

The structure evolution of titanium–vacancy complex in a vanadium-based alloy

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