Calculation of threshold displacement energies in austenitic stainless steels

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Abstract

Molecular dynamics (MD) simulations were applied to study primary damage formation in a Fe–Ni–Cr ternary model alloy with chemical composition that coincides with Fe, Ni, and Cr content in AISI type 304 stainless steel. A representative sample of 12 960 radiation damage formation events initiated by Fe, Ni, and Cr primary knock-on atoms (PKA) with PKA energy 100 eV ≤EPKA≤ 5 keV along fifteen crystallographic directions is employed for evaluation of the average threshold displacement energies. It is established that the average threshold displacement energies of Fe, Ni, and Cr atoms in the considered material are identical and equal to ⟨Ed⟩=28±1 eV. As a function of EPKA, the actual average threshold displacement energy Ed comprises of two linear segments that depend on the governing mechanism of primary damage formation. PKAs with energies EPKA≤Ecc, where Ecc≈0.8 keV, generate isolated vacancies and interstitial atoms, whereas PKAs with energies EPKA≥Ecc produce radiation damage in collision cascades. Using the obtained results of MD simulations, we modified the cascade function in the Kinchin-Pease model in order to take into account the dependence of the actual threshold displacement energy Ed on PKA energy EPKA.

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About the authors

R. Е. Voskoboinikov

National Research Nuclear University MEPhI; National Research Centre “Kurchatov Institute”

Author for correspondence.
Email: roman.voskoboynikov@gmail.com
Russian Federation, Moscow, 115409; Moscow, 123182

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2. Fig. 1. Change in the Maxwell temperature T, the integration time step τ, the number of displaced atoms NL and the number of Frenkel pairs NFP during the evolution of a 2 keV displacement cascade initiated by an Fe atom in a three-component model alloy Fe–Cr–Ni with an FCC crystal structure.

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3. Fig. 2. Dependence of the average threshold displacement energy 〈Ed〉 on EPKA. The 95% confidence interval is shown by bars.

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4. Fig. 3. Collision cascade initiated by an Fe atom with energy EPKA = 4 keV. The moment corresponding to the maximum number of displaced atoms is shown on the left. The final configuration of point defects and their clusters after relaxation of the collision cascade is shown on the right. Vacancies and displaced atoms are shown in black and white, respectively.

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5. Fig. 4. Elastic scattering of Fe PKA with energy EPKA = 300 eV on atoms of the three-component disordered Fe–Ni–Cr solid solution. The formation of chains of successive substitution collisions is shown on the left. The final arrangement of isolated vacancies and interstitial atoms after relaxation of the collision cascade is shown on the right. Vacancies and displaced atoms are shown in black and white, respectively.

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