The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

View graph of relations

Author(s)

  • Xian-Hu Zha
  • Chen Fu
  • Xiaojing Bai
  • Jiajian Lang
  • Jing-Ting Luo
  • Yaqing Zhang
  • Kan Luo
  • Yanqing Qin
  • Qing Huang
  • Honglang Li
  • Yahui Tian
  • Shiyu Du

Related Research Unit(s)

Detail(s)

Original languageEnglish
Article number153331
Journal / PublicationJournal of Nuclear Materials
Volume558
Online published8 Oct 2021
Publication statusPublished - Jan 2022

Abstract

Uranium silicide compounds have attracted intensive attention as candidate alternative fuels in commercial light water reactors (LWRs). In this work, the electronic, thermal, mechanical and elastic properties of U3Si5 are comprehensively investigated based on first-principles density functional calculations and semi-classical Boltzmann transport theory. U3Si5 is determined to be a brittle and magnetic metal, and thermal conductivity is dominated by its electronic contribution at high temperature. The ratio between the bulk and shear moduli is 1.205. In addition, the elastic ideal strength is strongly anisotropic, with the minimum value only 6.831 GPa at a uniaxial tensile strain of 0.07. This low strength is mainly caused by an emerged structural transition forming silicon-silicon bonds to absorb strain energy. Moreover, the influences of aluminum incorporation on the structural and elastic properties, and thermal conductivities of U3Si5 are further studied. The aluminum atom prefers to replace the silicon atom at the vertex shared by the silicon triangles and pentagons. The incorporated atom impedes the structural transition, and enhances the toughness of U3Si5. The results from this work may provide useful clue for the improvement in the application of U3Si5.

Citation Format(s)

The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum. / Zha, Xian-Hu; Fu, Chen; Bai, Xiaojing; Lang, Jiajian; Luo, Jing-Ting; Zhang, Yaqing; Luo, Kan; Qin, Yanqing; Huang, Qing; Zhang, Rui-Qin; Li, Honglang; Tian, Yahui; Du, Shiyu.

In: Journal of Nuclear Materials, Vol. 558, 153331, 01.2022.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review