April MD simulation of interaction between radiation damages and microstructure: voids, helium bubbles and grain boundaries
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1 Joint ICTP-IAEA Advanced Workshop on Multi-Scale Modelling for Characterization and Basic Understanding of Radiation Damage Mechanisms in Materials April 2010 MD simulation of interaction between radiation damages and microstructure: voids, helium bubbles and grain boundaries N. Lazarev Akhiezer Institute for Theoretical Physics Kharkov Ukraine
2 MD simulation of interaction between radiation damages and microstructures: voids, helium bubbles and grain boundaries
3 Collaboration Anatole A. Turkin Vladimir I. Dubinko Kharkov Institute of Physics and Technology, Ukraine Robin Schäublin EPFL SB CRPP Groupe Matériaux, PSI, Switzerland ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
4 Motivation = α κ + + = α κ + + κ = κ κ = κ = 0 α = 4π + It is assumed that under irradiation, Frenkel pairs of vacancies and SIAs are created in the bulk and annihilated at extended defects, such as dislocations, grain boundaries, cavities and the like, which are thus considered primarily as the sinks for point defects. However, extended defects can act also as the radiation-induced sources of point defects, which can result in a new driving force of the microstructural evolution. ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
5 Motivation External surface 10 kev, Au M. Ghaly and R.S. Averback, Phys. Rev. Lett. 72 (1994) 364. Bilayer interfaces 5 kev, Co/Cu K. Nordlund and R. S. Averback, Phys. Rev. B59 (1999) 20. Grain boundaries 20 kev, Ni M. Samaras, P. M. Derlet, H. Van Swygenhoven, M. Victoria, Phys. Rev. Lett. 88 (2002) ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
6 Motivation Kai Nordlund et al, Nature 398 (1999) 6722 ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
7 Motivation M. Samaras, W. Hoffelner, M. Victoria, J. Nucl. Mat. 352 (2006) ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
8 Outline ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
9 Simulation method U = V ( r + ij ) F( ρi ) ρ = ij i i φ( r ij ) j ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
10 Defect production close to voids in Cu N. P. Lazarev, V. I. Dubinko, Radiat. Eff. & Def. Solids 158 (2003) 803. V.I. Dubinko, N.P. Lazarev, Nucl. Instr. Meth. Phys. Res. B 228 (2005) 187 SIA PKA Void Vacancy ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
11 Displacement threshold energy in bulk Cu at T = 4 K E d pc, ev N. P. Lazarev, V. I. Dubinko, Radiat. Eff. & Def. Solids 158 (2003) 803. D. J. Bacon, H. F. Deng, F. Gao, J. Nucl. Mater. 205 (1993) [322] [311] 80 [520] [221] [211] 60 [720] 40 [110] [810] [111] 20 [210] [100] [441] [100] Angle, deg ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
12 A biased formation of vacancies in the vicinity of void 10 Number of defects Vacancies FP in bulk SIAs PKA Energy, ev ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
13 Simulation of void dissolution by subthreshold irradiation R 2 δ R 1 ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
14 Time of thermal dissolution of void ( ) 0 = 4 π = exp( 2γ ) γ = σω / 0 ( 1 exp(2 / ) ) / = γ τ = γ 0 ( 2 + exp(2γ / )) τ ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
15 Time dependence of void size during irradiation 15 T = 1000 K E K = 18 ev >5000 cascades R, A V 0 =1004ω Time, ns ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
16 Different stages of void dissolution ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
17 ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April Void dissolution rate due to radiation emission of vacancies α R r = 2 2 * ), ( ), ( Δ + < < = 0,, ), ( 0 + Δ Δ π ) / exp(2 4 0 γ π = γ = σω / ) ( 4 ) / exp(2 ~ Δ Δ + = γ
18 Void dissolution rate due to radiation or thermal vacancies 10-2 Dose rate, K Irradiation dissolution Thermal dissolution Temperature, o C ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
19 Critical size of a void vs temperature and dose rate 10 3 R c, A 10 2 K = Temperature, o C ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
20 Diffusion and primary damages in Fe 10-4 D, cm 2 /s V SIA /T, K -1 i v ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
21 Primary damages in displacement cascades ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
22 Variable time step. E PKA = 20 kev, T = 900 K K max, ev ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
23 Point defect distribution, E PKA = 20 kev, T = 900 K SIAs SIA disl. loop Vacancy clusters vacancies ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
24 Cascade evolution in time. 1 frame per 500 MD time steps ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
25 Cascade evolution in time, another view ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
26 Defect production in perfect crystal at T = 300K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
27 Number of Frenkel pairs vs. PKA energy at T = 900K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
28 Effect of cascade defects annealing at high temperature ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
29 Survived point defects fraction ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
30 Distribution of cluster sizes ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
31 Defects production near voids ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
32 Some final states of cascade development near voids SIAs vacancies Void ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
33 Cascade evolution near a void. 1 frame per 500 MD time steps ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
34 Cascade evolution near void. 1 frame per 500 MD time steps ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
35 Defect production near voids at T = 300K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
36 Defect production near voids at T = 900K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
37 Melting temperature of He vs pressure 10-1 P, ev/a T m, K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
38 Equation of state for Helium K 600K V a, A K 100K V, A P, ev/a kt/p, A 3 ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
39 Defects production near He bubbles ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
40 Cascade evolution near bubble. 1 frame per 500 MD time steps ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
41 Cascade evolution near bubble. 2-nd example ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
42 Defect production near bubbles at T = 300K K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
43 Defect production near bubbles at T = 900K K ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
44 Simulation of recrystallization under irradiation ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
45 Homogeneous irradiation of polycrystal ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
46 Heterogeneous irradiation of polycrystal ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
47 Heterogeneous irradiation of polycrystal ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
48 Conclusion ICTP/IAEA Workshop on Multi-Scale Modelling, Trieste April
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