A new interatomic potential of W-Ni-Fe systems for point defects and mechanical property studies

• Published in: Journal of nuclear materials 2024-06, Vol.594, p.155040, Article 155040
• Main Authors: Liao, Xichuan, Chen, Yangchun, Qiu, Rongyang, Liu, Yong, Gao, Ning, Gao, Fei, Hu, Wangyu, Deng, Huiqiu
• Format: Article
• Language: English
• Subjects: Atomistic simulation; Defect and mechanical properties; Finnis–Sinclair; W-Ni-Fe
• ISSN: 0022-3115; 1873-4820
• DOI: 10.1016/j.jnucmat.2024.155040

W-Ni-Fe tungsten heavy alloys (WHAs) are a kind of ductile phase toughened composites that are becoming increasingly interesting as promising alternatives to monolithic tungsten for fusion reactor plasma-facing materials, because of their outstanding combination of strength, ductility and toughness. Understanding the radiation-induced microstructural features of WHAs associated with their mechanical property changes is therefore a topic of active research. The theoretical study of radiation-induced collision cascades by means of atomistic simulations such as classical molecular dynamics (MD) is highly desirable to provide a detailed analysis for the atom-level primary damage production. Here, we develop a Finnis–Sinclair type interatomic potential for W-Ni-Fe ternary systems based on previously proposed unary W and Fe potentials, and use it to study the point defects and mechanical properties of WHAs. The developed potential yields the bulk and defect properties of pure Ni that are in good agreement with experimental data and density functional theory calculations. In addition, it is also capable of reproducing alloy properties with a satisfactory accuracy, especially regarding the solute migration energies, as well as the ground-state interstitial defect configurations. The constructed potential further shows reasonable transferability to other mechanically relevant properties that are not contained in the fitting database. The present potential here will enable large-scale MD simulations of cascade, deformation and fracture of WHAs.