The very low swelling of V–Ti alloys under neutron irradiation is a poorly understood phenomenon. To uncover the underlying mechanism of swelling reduction, we performed density functional theory and molecular dynamics simulations with a V-4% Ti random alloy with interatomic potentials. We find that titanium solutes efficiently trap vacancies and self-interstitial atoms. Exceed vacancies conserve their individuality, forming a variety of complexes with Ti solutes compared to their association into a dislocation loop in pure V. Randomly distributed Ti-vacancy complexes are much more appropriate for efficient point defect recombination as opposed to the localized dislocation loop formed in pure V.

V-Ti合金在中子辐照下的溶胀度极低，这是一个鲜为人知的现象。为了揭示溶胀降低的潜在机理，我们使用具有原子间电势的V-4％Ti无规合金进行了密度泛函理论和分子动力学模拟。我们发现钛溶质有效地捕获了空位和自填隙原子。与空位相比，过量的空位保留了它们的个性，与它们形成的错位环形成了多种络合物。与纯净的V中形成错位环的情况相比，随机分布的Ti空位络合物更适合于有效的点缺陷重组，而不是局部的错位环。纯V