An interatomic potential for the Ti-V binary alloy focusing on evolution of defects, including ones arising as a result of the irradiation process, was constructed within the Lipnitskii-Saveliev approach, which accurately takes into account three-particle interactions and the sum of all multi-particle interactions of a higher order in the framework of the centrally symmetric approximation. In the new potential, Ti-V interactions were fitted to the DFT data on set of model structures with different coordination numbers, including ones with vacancies. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. The potential was tested on the binding energies between Ti atoms and self-point defects in bcc V, elastic moduli, thermal expansion and melting point of some alloys, and diffusion. We obtained qualitative agreement for these properties with available theoretical and experimental data. Finally, we investigated evolution of excess vacancies in the V-4 at. \% Ti alloy at 700 K, which are typical conditions of vanadium-based alloys for fusion applications. We found that no vacancy loop is formed in the alloy in contrast to the pure V, which agrees with the experimental observations. The potential is expected to be especially suitable for irradiation simulations of vanadium based V-Ti alloys.

中文翻译：

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用于分子动力学模拟的 Ti-V 系统的角相关原子间势

在 Lipnitskii-Saveliev 方法中构建了 Ti-V 二元合金的原子间势能，重点关注缺陷的演变，包括由于辐照过程而产生的缺陷，该方法准确地考虑了三粒子相互作用和所有缺陷的总和。中心对称近似框架中的高阶多粒子相互作用。在新的潜力中，Ti-V 相互作用被拟合到具有不同配位数的模型结构集的 DFT 数据，包括具有空位的模型结构。用于拟合的特性由纯元素和合金系统的当前电位准确再现。测试了钛原子之间的结合能和 bcc V 中的自点缺陷、弹性模量、一些合金的热膨胀和熔点，和扩散。我们通过可用的理论和实验数据获得了这些特性的定性一致性。最后，我们研究了 V-4 at 中多余空位的演变。\% Ti 合金在 700 K，这是用于熔融应用的钒基合金的典型条件。我们发现与纯 V 相比​​，合金中没有形成空位环，这与实验观察结果一致。预计该潜力特别适用于钒基 V-Ti 合金的辐照模拟。我们发现与纯 V 相比​​，合金中没有形成空位环，这与实验观察结果一致。预计该潜力特别适用于钒基 V-Ti 合金的辐照模拟。我们发现与纯 V 相比​​，合金中没有形成空位环，这与实验观察结果一致。预计该潜力特别适用于钒基 V-Ti 合金的辐照模拟。