Evaluation of the threshold displacement energy in Fe–Cr ferritic-martensitic steels

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Abstract

Molecular dynamics (MD) simulations are applied to study primary damage formation in a Fe–10 at.% Cr binary model alloy. 14 784 events of radiation defect formation are initiated by either Fe or Cr primary knocked-out atoms (PKAs) with PKA energies 100 eV ≤ EPKA≤ 5 keV introduced along twenty-two nonequivalent crystallographic directions. The generated sample is used to calculate the average threshold displacement energies. It is shown that in the considered material the average threshold displacement energy of Fe and Cr atoms is the same and equals ⟨Ed⟩= 24.5 ± 0.6 eV. It is also established that the dependence of Ed on EPKA splits into two linear fragments determined by the governing defect formation mechanism. The formation of isolated point defects at low PKA energies EPKA≤Ecc, where Ecc≈ 0.84 keV, is replaced by defect formation in collision cascades initiated by PKAs with energy EPKA≥Ecc. Using MD simulation results, we modified the cascade function in the Kinchin–Pease model to take into account the dependence of the threshold displacement energy on the PKA energy.

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About the authors

R. E. 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. Fitting of the Cr–Cr pair interaction function of the initial potential [64] at short distances.

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3. Fig. 2. Fitting of the Fe–Cr pair interaction function of the initial potential [64] at short distances.

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4. Fig. 3. Change in the Maxwell temperature, time integration step, number of displaced atoms (green curve) and Frenkel pairs (black curve) during relaxation of the 2 keV displacement cascade in the disordered Fe–10 at.% Cr solid solution.

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5. Fig. 4. Dependence of the average threshold displacement energy 〈Ed〉 on EPKA in the disordered binary model alloy Fe–10 at.%Cr. The 95% confidence interval is shown by bars.

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6. Fig. 5. (a) Cascade damage region created by 5 keV Fe PKA initiated along the 〈134〉 crystallographic direction in the disordered Fe–10 at.% Cr solid solution. (b) Point defects and their clusters remaining after relaxation of the displacement cascade shown in Fig. 5a, with their sizes and orientations preserved. Blue and green colors indicate displaced Fe and Cr atoms, respectively. Red and yellow colors indicate vacant sites that were initially occupied by Fe and Cr atoms, respectively. To view the color image, the reader should refer to the electronic version of the article.

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7. Fig. 6. (a) Chains of successive substitutional collisions created by 400 eV Fe PKA initiated along the 〈111〉 crystallographic direction in the disordered binary Fe–10 at.% Cr alloy. (b) Isolated point defects remaining after relaxation of the atomic displacements shown in Fig. 6a. Color coding matches Fig. 5.

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