由于奥氏体不锈钢在核工业中的重要应用背景，本文对具有相同面心立方晶体结构的γ－Fe中的空位（V）、自间隙原子（SIA）、间隙氦原子（HeI）以及氦－空位（He－V）团簇的形成能进行了分子静力学计算。Fe－Fe、Fe－He和He－He原子间相互作用分别用修正嵌入原子法（MEAM）、Wilson-Johnson势和Beck势来描述。计算结果表明SIA<100>形成能远小于α－Fe中的SIA<110>形成能，HeI在γ－Fe中的四面体间隙位最稳定。团簇HenV0、HenV1、HenV2、HenV3中的He原子数分别达到2、5、9、11时即可以形成Frenkel对来实现自捕陷，实现自捕陷时的He/V不是定值，并随空位数的增加有逐渐下降趋势。
Because of the important application of the austenitic stainless steel in the nuclear industry, formation enrgies of a single vacancy(V), a self-interstitial atom(SIA), an interstitial helium atom(HeI) and helium-vacancy(He-V) clusters in γ-Fe, which has the same faced-centered cubic (fcc) structure as the austenitic stainless steel, are calculated by molecule statics. The modified embedded atom method potential, Wilson-Johnson potential and Beck potential are employed to describe the interactions of Fe-Fe, Fe-He and He-He respectively. The calculation results show that the formation energy of slit <100> SIA in γ-Fe is lower than that of slit <110> in α-Fe, and the tetrahedral interstitial position in γ-Fe is the most stable site for HeI. When the number of helium atoms in cluster of HenV0, HenV1, HenV2, HenV3 is 2, 5, 9, 11 respectively, the clusters will self-trap by forming Frenkel pair. The He/V of self-trapped cluster is not a constant, it will gradually decrease with the number of vacancies increasing.
参考文献
| [1] | |
| [2] | |
| [3] | |
| [4] | |
| [5] | |
| [6] | |
| [7] | |
| [8] | |
| [9] |
- 下载量()
- 访问量()
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%