Atomistic simulations of the interaction between transmutation-produced Re and grain boundaries in tungsten

Liu, Lixia; Chen, Yangchun; Gao, Ning; Hu, Wangyu; Xiao, Shifang; Gao, Fei; Deng, Hui

doi:10.1016/j.commatsci.2019.109412

Cited by 11 publications

(5 citation statements)

References 48 publications

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“…Simulations are performed using the classical molecular dynamics code Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [29]. The interatomic potential function of W-W, Re-Re and W-Re are described by the EAM potential presented by Chen [30], which has been tested and proven dependable in previous studies [31,32]. The lattice of the metal tungsten is a body-centered cubic (BCC) crystal structure with an equilibrium lattice constant a = 3.165 Å at 300 K. The X, Y and Z coordinate axes correspond to the [100],…”

Section: Methodsmentioning

confidence: 99%

Effect of transmutation rhenium on tensile properties of tungsten by molecular dynamics simulation

Wen,

Pan

2024

Phys. Scr.

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The tensile properties of W-Re alloys are studied using molecular dynamics method. Two forms of transmutation Re uniform distribution and cluster distribution in W-Re alloys are systematically explored, W-xRe alloys and W-nRe clusters, respectively. The effects of Re concentration, Re cluster number density, and temperature on the tensile properties are discussed. Findings suggest that Young’s modulus of W-xRe alloys decreases with increasing Re concentration, reaching only 323 GPa when the Re concentration is 50 at.%. The ultimate stress of W-xRe alloys is lower than that of pure tungsten, indicating that the presence of Re would accelerates the fracture of W-xRe alloys. Additionally, Re clusters of different sizes and number density are constructed in tungsten, forming the W-nRe cluster system. Interestingly Re clusters can reduce tensile strength, and the strain hardening modulus (Esh) is independent of the single Re cluster size. With an increase in Re cluster number density, Young’s modulus, ultimate stress, and ultimate strain decrease gradually, leading to fracture in the Re cluster position. Non-coherent and semi-coherent interfaces between Re cluster (χ- and σ-phases) and W lattice cause Re cluster to undergo imbalance stress. For example, in W-12.5 at.% Re alloys, stress-strain curves are studied at different temperatures, revealing that Young's modulus decreases with increasing temperature, reaching 292 GPa at 1300 K. A linear formula is obtained by fitting Young’s modulus-temperature curve. These results provide important theoretical references for the design of W-Re alloys as the PFMs in the ITER.

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Section: Methodsmentioning

confidence: 99%

Effect of transmutation rhenium on tensile properties of tungsten by molecular dynamics simulation

Wen,

Pan

2024

Phys. Scr.

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“…GBs usually play as effective defect sinks in facilitating the radiation resistance of materials [3][4][5]. The formation energy of defects is reduced nearby the GB, resulting in trapping or annihilation progresses [29][30][31].…”

Section: Gb Effects On the Evolution Of Titaniumvacancy Complexmentioning

confidence: 99%

“…The formation energy of defects is reduced nearby the GB, resulting in trapping or annihilation progresses [29][30][31]. high-dose irradiation environment, solute-vacancy complexes form and accumulate along GBs [2][3][4]. In the vicinity of a GB, the position of a complex varies with the distance between GB and the complex, and the orientation of a complex is defined by the crystallographic direction relationship between GB and the complex components (the vacancy and Ti solutes).…”

Section: Gb Effects On the Evolution Of Titaniumvacancy Complexmentioning

confidence: 99%

“…Besides the titanium-vacancy complexes helping to suppress the void growth in V alloys [12][13][14], the introduction of Re is also found to dramatically reduce the swelling of W materials [41]. Due to the attractive interaction between Re solutes and the vacancy [4,6], they also tend to form solute-vacancy complexes. Moreover, both theoretical [15] and experimental [42] studies show that adding Cr to Fe clearly can suppress vacancy cluster growth at the early stage of irradiation.…”

Section: Solute-vacancy Complex In Different Bcc Systemsmentioning

confidence: 99%

“…These point defects interact strongly with solute atoms, changing the diffusion and distribution properties of solutes [2]. A typical phenomenon of the solutes redistribution is radiation-induced segregation (RIS) [3][4][5], which takes place at point defect sinks such as grain boundaries (GBs). The point defects and solutes can also accumulate and form clusters based on their interactions, thereby facilitating the segregation at defect sinks [6,7].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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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Grain Boundary-Mediated Reduction of Radiation Defects in Different W-Based Alloys

Tang

Guo

2023

Met. Mater. Int.

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Atomistic simulations of the interaction between transmutation-produced Re and grain boundaries in tungsten

Cited by 11 publications

References 48 publications

Effect of transmutation rhenium on tensile properties of tungsten by molecular dynamics simulation

Effect of transmutation rhenium on tensile properties of tungsten by molecular dynamics simulation

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

Grain Boundary-Mediated Reduction of Radiation Defects in Different W-Based Alloys

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