Ab Initio molecular dynamics study of threshold displacement energy in Zirconium Nitride

JOURNAL OF NUCLEAR MATERIALS

卷:554

Article

Rahman, M. M.^1,2  Yamamoto, T.¹  Matsumura, S.¹  Costantini, J. M.³  Yasuda, K.¹ 

[1] Kyushu Univ, Dept Appl Quantum Phys & Nucl Engn, Fukuoka, Japan

[2] Jagannath Univ, Dept Phys, Dhaka, Bangladesh

[3] Univ Paris Saclay, Serv Rech, Metallurg Aplliquees, CEA, Gif Sur Yvette, France

关键词: ZrN;    , Rock-salt structure;    Threshold displacement energy;    ab Initio molecular dynamics simulation;    Frenkel defect;   

DOI  :  10.1016/j.jnucmat.2021.153076

来源: Elsevier

【 摘 要 】

Zirconium nitride (ZrN) is a promising matrix candidate for advanced nuclear fuels and transmutation of minor actinides. This study investigates the displacement process induced by low-energy recoils in ZrN using ab initio molecular dynamics (AIMD) simulations to evaluate the threshold displacement energy (E-d). Observations of the collision processes of primary knock-on atoms (PKAs) for both Zr and N atoms were performed for seven different directions: [100], [110], [111], [210], [211], [221], and [321], which cover most regions of the stereographic triangle. The values of E-d ranged from 15 eV to 50 eV, and the collision processes were dependent on the crystallographic orientations. The weighted average values of E-d evaluated from the PKA directions investigated in this study were 33 eV and 29 eV for the Zr and N atoms, respectively. Anti-site defects were not formed for either Zr or N PKAs. Sequential replacement collisions along the [110] atomic row played an important role in the collision process, providing a lower value of E-d in the crystallographic directions. Furthermore, configurations of interstitials were different between the Zr and N atoms, which also influenced E-d values. (C) 2021 Elsevier B.V. All rights reserved.

【 授权许可】

Free