مطالعه ابتدا به ساكن جابجايي القايي اتم‌ها تحت تاثير تابش در مواد بلوري

Despite its long history, the study of radiation–matter interactions remains one of the central challenges in the nuclear industry, an‎d sustained efforts have been devoted to achieving increasingly accurate simulations in this field. Density Functional Theory (DFT), as one of the most powerful tools for electronic structure calculations in materials science, has found growing application in the study of materials under irradiation. Building upon prior work in radiation materials science, the present research addresses this problem by introducing several theoretical refinements to atomic displacement modeling. Also, this work introduces a novel approach for determining the temperature dependence of the displacement threshold energy based on the vibrational modes of atoms in a crystal lattice. Furthermore, in order to complete the first-principles investigation of radiation-induced atomic displacements in crystalline materials, the displacement threshold energy was calculated using ab-initio molecular dynamics for pure diamond. These results can be employed for more detailed analyses in various applications, such as the generation of color centers in diamond—particularly the negatively charged NV center—for quantum technology applications. Accordingly, the displacement threshold energies along the three principal crystallographic directions ⟨100⟩, ⟨110⟩, an‎d ⟨111⟩ were determined to be 31.25 eV, 41.25 eV, an‎d 36.25 eV, respectively, with a maximum uncertainty of 1.25 eV. These values show good agreement with available experimental data. In addition, a computational framework based on the SIESTA code has been developed, which can be utilized by researchers for first-principles calculations in radiation materials science.

مريم حسنوند , اسماعيل عبدالحسيني سارسري

ظفراله كلانتري

جواد هاشمي فر , سجاد مري