OALib Journal期刊
W辐照损伤初期的分子动力学研究*
DOI: 10.11900/0412.1961.2014.00492
Keywords: W ,分子动力学 ,位移级联 ,稳定Frenkel ,pairs数 ,离位阈能
Abstract:
运用分子动力学方法,探究bcc-W在中子辐照初期,由辐照诱发的缺陷形成和演化的微观过程的原子机制.选取初始碰撞原子(PKA)能量1.0~25.0keV,模拟温度范围100~900K,研究W中位移级联产生的缺陷数量及分布,PKA方向和温度对稳定Frenkelpairs数的影响,缺陷团簇以及W的离位阈能.结果表明,若级联诱发的缺陷在峰值阶段呈近球形密集分布,稳定阶段Frenkelpairs数相对较少,若缺陷呈非球形相对分散分布,稳定阶段Frenkelpairs数相对较多;稳定Frenkelpairs数受PKA方向的影响不大,且随温度升高有下降趋势;比较而言,间隙原子团簇分数比空位团簇分数高,而空位团簇倾向于形成较大的团簇;W的平均离位阈能受温度影响较小,并具有一定的各向异性.
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