Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain

• Published in: International journal of molecular sciences Vol. 24; no. 4; p. 3289
• Main Authors: Bany Salman, Mohammad, Park, Minkyu, Banisalman, Mosab Jaser
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 07.02.2023; MDPI
• Subjects: Alloying effects; Alloys; Alloys - chemistry; Atoms & subatomic particles; Compressive properties; DFT; Energy; High temperature; molecular dynamics calculation; Nuclear facilities; Nuclear reactors; Point defects; Radiation; Radiation damage; Simulation; strain; Tantalum; Tantalum - chemistry; tantalum–tungsten; Tensile strain; threshold displacement energy; Tungsten; Tungsten - chemistry; Tungsten alloys; Tungsten base alloys; strain; tantalum–tungsten; molecular dynamics calculation; DFT; radiation damage; threshold displacement energy
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms24043289

The threshold displacement energy (TDE) is an important measure of the extent of a material's radiation damage. In this study, we investigate the influence of hydrostatic strains on the TDE of pure tantalum (Ta) and Ta-tungsten (W) alloy with a W content ranging from 5% to 30% in 5% intervals. Ta-W alloy is commonly used in high-temperature nuclear applications. We found that the TDE decreased under tensile strain and increased under compressive strain. When Ta was alloyed with 20 at% W, the TDE increased by approximately 15 eV compared to pure Ta. The directional-strained TDE (E ) appears to be more influenced by complex ⟨ ⟩ directions rather than soft directions, and this effect is more prominent in the alloyed structure than in the pure one. Our results suggest that radiation defect formation is enhanced by tensile strain and suppressed by compressive strain, in addition to the effects of alloying.