分类： 核科学技术 >> 裂变堆工程技术 提交时间： 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要： Molecular dynamics method is used to investigate the displacement cascades in Ni-Mo binary alloy. Effects of the irradiation temperature, energy of the primary knock-on atoms and concentration of solute Mo atoms are taken into consideration on radiation damage to the Ni-Mo alloy. It is found that Mo atoms reduce production of the Frenkel pairs at 100 K, while they enhance defect production at 300 K and 600 K. Size of the largest defect clusters decreases with increasing concentrations of Mo atoms (CMo) at 100 K, but it increases with CMo at 300 K and 600 K. Most of the point defects get clustered in cascades leaving only a few vacancies and interstitials isolated.
分类： 物理学 >> 核物理学 提交时间： 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要： Angle-resolved photoemission spectra (ARPES) are calculated in the Hubbard model by using cluster perturbation method. It is found that in a cluster of 12 sites, the local density of states displays the phase transition from normal conductor to Mott insulator with the increase of the electron-electron coupling. We show that a pseudogap develops from the metallic phase to the insulating phase. Evidence of spin-charge separation is also verified in the calculated single particle spectral functions.
分类： 核科学技术 >> 裂变堆工程技术 提交时间： 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要： Nb can improve the resistance of Ni-based Hastelloy N alloy to Te-induced intergranular embrittlement. First-principles calculations are performed to research this mechanism by simulating the Ni(111) surface and the 5(012) grain boundary. The calculated adsorption energy suggests that Te atoms prefer diffusing along the grain boundary to forming the surface-reaction layer with Nb on surface of the Ni alloy. First-principles tensile tests show that the Nb segregation can enhance the cohesion of grain boundary. The strong Nb-Ni bonding can prevent the Te migration into the inside of the alloy. According to the Rice-Wang model, the strengthening/embrittling energies of Nb and Te are calculated, along with their mechanical and chemical components. The chemical bonds and electronic structures are analyzed to uncover the physical origin of the different effects of Te and Nb. Our work sheds lights on the effect of Nb additive on the Te-induced intergranular embrittlement in Hastelloy N alloy on the atomic and electronic level.
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