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Reveals threshold displacement energies in zirconium, suggesting temperature impacts variance.
• Comprehensive molecular dynamic simulations (MD) were performed across 52 crystallographic directions using six potentials at 10 K and 300 K with 2 eV energy increments. • Pure alpha-Zr exhibits a threshold displacement energy (TDE) lower than the 40 eV ASTM standard baseline. • Directional threshold displacement values are governed by dynamic pathway barriers rather than the static formation energy of the resulting Frenkel Pair defects. • Cumulative probability distributions show good alignment with historical cryogenic electron irradiation benchmarks up to 30 eV. • Increasing temperature from 10 K to 300 K broadens the statistical variance of the thresholds due to thermal fluctuations but leaves the mean TDE largely unchanged.
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Ghorbani et al. (2026) studied this question.
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