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Figure 11: The swelling rate of atomic volume as the function of loading strain. (a) The average atomic volume of Fe in BCC and GB region as a function of loading strain. (b) The maximum atomic volume of Fe in BCC and GB region as a function of loading strain. The atomic volume of Fe in BCC and GB region is calculated by the difference between the maximum and minimum atomic volume of Fe. The average atomic volume of GB Fe is affected by the He distributed at GB region, while the average atomic volume of BCC Fe is affected by the He distributed at BCC region. The atomic volume of Fe in the region between the crack is set as 16 Å3 to deduct the space taken up by the crack. The atomic volume of Fe in the region between the crack is 16 Å3 to deduct the space taken up by the crack. The difference between maximum and minimum atomic volume of Fe in the region between the crack represents the average atomic volume of Fe in the region between the crack. The average atomic volume of Fe in the region between the crack is affected by the He distributed at the region between the crack, while the average atomic volume of BCC Fe is affected by the He distributed at the region between the crack. The difference value of the maximum atomic volume between the BCC region and the GB region get larger when the concentration of He is increased. The concentration of He at GB region is increased by He distributed at the GB region, and that of He at BCC region is increased by He distributed at the BCC region. So the concentration of stress in GB region is enhanced by He distributed at GB region during the deformation of these models. So the failure of mechanical property of the present models can be concluded as following: (1) the crack generation is not started until the ultimate volume of single Fe is reached for the model without He; (2) the average of atomic volume of GB Fe is affected by GB He, and that of BCC Fe is affected by BCC He; (3) The maximum swelling rate of the atomic volume during loading is mainly limited by the expansion of atomic volume of GB Fe.
As indicated in Figure 12, the maximum atomic volume of the GB Fe is larger than that of the BCC Fe. So it is more likely to get the crack at the GB region than the BCC region. But the BCC Fe is also affected by the He distributed at the GB region. So the deformation of the models can be prevented even though the crack generation starts at the GB region. The maximum atomic volume of the BCC Fe is 5% larger than that of the GB Fe due to the He distributed at the BCC region. So the deformation of the models can be prevented even though the crack generation starts at the BCC region. The maximum swelling rate of the atomic volume during loading is mainly limited by the expansion of atomic volume of the GB Fe. So the He distributed at the GB region contributes more to the increase of the maximum atomic volume of the GB Fe than the He distributed at the BCC region.
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