论文标题
辐射下的点缺陷演化:有限尺寸效应和时空相关性
Point defect evolution under irradiation: finite size effects and spatio-temporal correlations
论文作者
论文摘要
辐射下点缺陷浓度的演变受其扩散特性及其形成和消除机制的控制。后者包括空缺和间质的相互重组,以及消除水槽处的点缺陷。我们在这里表明,通过原子动力学蒙特卡洛(AKMC)模拟对这种进化的建模,必须使用小型系统尺寸,引入空缺与间质量之间的较强的空间和时间相关性,这可能会强烈影响重组速率和点缺陷浓度。在这种情况下,标准速率理论模型无法预测实际点缺陷浓度。当消除点缺陷仅通过重组而发生,但在水槽存在下仍然很重要时,效果尤其强。我们提出了一种新的相关对理论,该理论充分考虑了空缺与间质对之间的相关性,并预测与AKMC模拟的点缺陷浓度,即使在很小的系统中也是如此。相关对理论可用于修改AKMC模拟中的消除速率,以产生标准速率理论预测的点缺陷浓度,即即使使用小型模拟框,也可以代表大型系统。
The evolution of point defect concentrations under irradiation is controlled by their diffusion properties, and by their formation and elimination mechanisms. The latter include the mutual recombination of vacancies and interstitials, and the elimination of point defects at sinks. We show here that the modelling of this evolution by means of atomistic kinetic Monte Carlo (AKMC) simulations, necessarily using small system sizes, introduces strong space and time correlations between the vacancies and interstitials, which may strongly affect the recombination rate and the point defect concentrations. In such situations, standard rate theory models fail to predict the actual point defect concentrations. The effect is especially strong when the elimination of point defects occurs only by recombination, but can still be significant in the presence of sinks. We propose a new Correlated Pair Theory that fully takes into account the correlations between vacancy and interstitial pairs and predicts point defect concentrations in good agreement with AKMC simulations, even in very small systems. The Correlated Pair Theory can be used to modify the elimination rates in AKMC simulations to yield point defect concentrations as predicted by the standard rate theory, i.e. representative of large systems, even when using small simulation boxes.