Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation

被引:14
作者
Terayama, Satoshi [1 ]
Iwase, Yuuki [2 ]
Hayakawa, Sho [3 ]
Okita, Taira [1 ]
Itakura, Mitsuhiro [4 ]
Suzuki, Katsuyuki [1 ]
机构
[1] Univ Tokyo, Sch Engn, Tokyo, Japan
[2] Univ Tokyo, Fac Engn, Tokyo, Japan
[3] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA
[4] Japan Atom Energy Agcy, Ctr Computat Sci & ESyst, Kashiwa, Chiba, Japan
关键词
Lattice defect; Collision cascade; Perfect loop; Frank loop; Stacking fault tetrahedron; SELF-INTERSTITIAL ATOMS; DISPLACEMENT CASCADES; MICROSTRUCTURAL EVOLUTION; NEUTRON-IRRADIATION; SIZE DISTRIBUTION; MD SIMULATIONS; CLUSTERS; COPPER; DISLOCATION; STEELS;
D O I
10.1016/j.commatsci.2021.110479
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Austenitic stainless steels, which are used as incore structural materials in light water reactors, are characterized by an extremely low stacking fault energy (SFE) among face-centered cubic (FCC) metals. To evaluate the effects of SFE on defect formation under high-energy particle irradiation, molecular dynamics simulations were performed using the interatomic potential sets for FCC metals with different SFEs and a primary knock-on atom energy (EPKA) of 100 keV at 600 K. The results show that the number of residual defects is independent of the SFE. However, the characteristics of self-interstitial atom (SIA) clusters do depend on the SFE. For clusters smaller than a certain size, the ratio of glissile SIA clusters decreases as the SFE increases, which is similar to the trend observed at the low EPKA. However, for larger clusters, which can be detected only at a high EPKA, the ratio of glissile clusters increases. These results correspond to static energy calculations, in which the difference in the formation energy between a Frank loop and perfect loop (Delta EF-P) for the small clusters decreases as the SFE increases. In contrast, for the larger clusters, the SFE dependence of Delta EF-P changes due to the shape restrictions of stable perfect loops. At a high temperature of 600 K, large vacancy clusters with stacking faults can be detected at EPKA = 100 keV, resulting in the enhanced formation of these clusters at lower SFEs. Furthermore, several of these clusters were similar to perfect loops, with the edges split into two partial dislocations with stacking faults, although the largest clusters detected at low EPKAs were similar to stacking fault tetrahedrons.
引用
收藏
页数:12
相关论文
共 35 条
[1]   The effect of stacking fault energy on interactions between an edge dislocation and a spherical void by molecular dynamics simulations [J].
Asari, K. ;
Hetland, O. S. ;
Fujita, S. ;
Itakura, M. ;
Okita, T. .
JOURNAL OF NUCLEAR MATERIALS, 2013, 442 (1-3) :360-364
[2]  
Averback RS, 1998, SOLID STATE PHYS, V51, P281
[3]   Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals [J].
Borovikov, Valery ;
Mendelev, Mikhail I. ;
King, Alexander H. ;
LeSar, Richard .
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2015, 23 (05)
[4]   A MOLECULAR-DYNAMICS STUDY OF DISPLACEMENT CASCADES IN ALPHA-IRON [J].
CALDER, AF ;
BACON, DJ .
JOURNAL OF NUCLEAR MATERIALS, 1993, 207 :25-45
[5]   Atomic simulations to evaluate effects of stacking fault energy on interactions between edge dislocation and spherical void in face-centred cubic metals [J].
Doihara, K. ;
Okita, T. ;
Itakura, M. ;
Aichi, M. ;
Suzuki, K. .
PHILOSOPHICAL MAGAZINE, 2018, 98 (22) :2061-2076
[6]  
Faken D., 1994, Computational Materials Science, V2, P279, DOI 10.1016/0927-0256(94)90109-0
[7]   Atomistic simulations for the effects of stacking fault energy on defect formations by displacement cascades in FCC metals under Poisson's deformation [J].
Hayakawa, Sho ;
Okita, Taira ;
Itakura, Mitsuhiro ;
Kawabata, Tomoya ;
Suzuki, Katsuyuki .
JOURNAL OF MATERIALS SCIENCE, 2019, 54 (16) :11096-11110
[8]   MOLECULAR-DYNAMICS STUDY OF MELTING AND FREEZING OF SMALL LENNARD-JONES CLUSTERS [J].
HONEYCUTT, JD ;
ANDERSEN, HC .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (19) :4950-4963
[9]   Microstructural characterization and density change of 304 stainless steel reflector blocks after long-term irradiation in EBR-II [J].
Huang, Y. ;
Wiezorek, J. M. K. ;
Garner, F. A. ;
Freyer, P. D. ;
Okita, T. ;
Sagisaka, M. ;
Isobe, Y. ;
Allen, T. R. .
JOURNAL OF NUCLEAR MATERIALS, 2015, 465 :516-530
[10]   Precipitate evolution in low-nickel austenitic stainless steels during neutron irradiation at very low dose rates [J].
Isobe, Y. ;
Sagisaka, M. ;
Garner, F. A. ;
Fujita, S. ;
Okita, T. .
JOURNAL OF NUCLEAR MATERIALS, 2009, 386-88 :661-665