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首页> 外文会议>International Conference on Advances in Basic Sciences >Influence of Defects on the Diffusion of Helium in Uranium Dioxide: Molecular Dynamics Study
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Influence of Defects on the Diffusion of Helium in Uranium Dioxide: Molecular Dynamics Study

机译：缺陷对二氧化铀氦扩散的影响：分子动力学研究

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The possible reasons of the difference by 4-5 orders of magnitude in the experimental and calculated diffusion coefficients of helium in uranium dioxide were investigatedby the molecular dynamics method.The interaction potential for helium was developed, and a comparison with the potentials existing in the literaturewas carried out. It is shown that anion and cation vacancies cannot be effective traps for helium atoms, and their presence does not reduce the helium diffusion coefficients. Helium desorption processes from a pre-saturated nanocrystalinto vacuum were simulated. It is shown that the presence of a void in a nanocrystal leads to a decrease in the effective diffusion coefficient by two orders of magnitude compared to an ideal nanocrystal, if the same analytical solution for desorption as for the approximation of experimental datawas used. A methodfor simulation of the helium dissolution in a nanocrystal from the surrounding helium atmospherehas been developed.
机译：分子动力学方法研究了在二氧化铀氦中实验和计算的扩散系数中的4-5个数量级差异的可能原因。开发了氦的相互作用潜力，以及与文学中存在的潜力的比较执行。结果表明，阴离子和阳离子障碍不能为氦原子是有效的疏水阀，并且它们的存在不会降低氦扩散系数。模拟了来自预饱和纳米晶体酰胺真空的氦解吸过程。结果表明，与理想的纳米晶体相比，如果用于解吸的近似的解吸，则纳米晶体中的空隙的存在导致有效扩散系数的减小与理想的纳米晶体相同的纳米晶体。从周围氦气气氛中沿纳米晶体中的氦溶解进行了模拟的方法。

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