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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >A MOLECULAR DYNAMICS STUDY OF TEMPERATURE EFFECTS ON DEFECT PRODUCTION BY DISPLACEMENT CASCADES IN ALPHA-IRON
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A MOLECULAR DYNAMICS STUDY OF TEMPERATURE EFFECTS ON DEFECT PRODUCTION BY DISPLACEMENT CASCADES IN ALPHA-IRON

机译：α-铁置换位移对温度产生缺陷的温度影响的分子动力学研究

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Assessment of the hardening and embrittlement of pressure vessel steels and welds as a function of neutron dose uses trend curves derived from surveillance specimens. For some materials in the UK typical of those used in older plant, these curves incorporate an empirical factor to describe the temperature-dependence of matrix hardening. In the present work, molecular dynamics (MD) simulations have been used to obtain detailed information on defect number and arrangement produced in the primary cascade state of radiation damage as functions of irradiation temperature, T-irr, in alpha-iron. To allow for heat dissipation during the thermal spike phase, the continuum treatment of heat conduction was used to adjust the temperature of the boundary atoms in MD throughout the cascade process. The continuum parameters were calibrated to match those of the atomic structure, This new hybrid model allows for the variability in form between one cascade and another and has been applied to defect generation by cascades of either 2 or 5 keV at 100 K, 400 K, 600 K and 900 K. The effect of T-irr on the production of Frenkel pairs is small but statistically significant: the total number decreases by about 20-30% as T-irr increases from 100 K to 900 K. The decrease is smaller than would be consistent with the factor in the trend curves, implying that most of the observed temperature dependence arises from postcascade processes. (C) 1997 Elsevier Science B.V. [References: 29]
机译：根据中子剂量对压力容器钢和焊缝的硬化和脆化进行评估的方法是使用监测样本得出的趋势曲线。对于英国某些较旧工厂中使用的典型材料，这些曲线结合了经验因素来描述基体硬化的温度依赖性。在当前的工作中，分子动力学（MD）模拟已用于获取有关在辐射损伤的主要级联状态下生成的缺陷数量和排列的详细信息，这些缺陷和排列是α-铁中辐射温度T-irr的函数。为了允许在热尖峰阶段散热，在整个级联过程中，对导热进行连续性处理可调节MD中边界原子的温度。校准了连续体参数以匹配原子结构的参数。这种新的混合模型允许一个级联和另一个级联之间的形式可变，并且已被应用于在100 K，400 K， 600 K和900K。T-irr对Frenkel对的产生的影响很小，但具有统计意义：随着T-irr从100 K增加到900 K，总数减少了约20-30％。这将与趋势曲线中的因子保持一致，这意味着观察到的大多数温度依赖性都来自于后级联过程。 （C）1997 Elsevier Science B.V. [参考：29]

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