Mechanical and thermodynamic properties of plutonium dihydride

Jing-Jing Zheng, Wei-Dong Li, Shi-Na Li, Ping Zhang, Bao-Tian Wang

Index: 10.1016/j.jallcom.2018.03.374

Full Text: HTML

Abstract

We have performed first-principles calculations to study the mechanical and thermodynamic properties of PuH2. The polycrystalline mechanical features, including various moduli, Poisson's ratio, Lame constants, Kleinman parameter, and hardness, are calculated according to the well-known Voigt-Reuss-Hill approximation. The results show that both ferromagnetic (FM) and antiferromagnetic (AFM) states are mechanically stable. Besides, we present the directional dependences of the Young's modulus as well as the shear modulus to investigate its mechanical anisotropy. The anharmonic properties of the AFM order is explored through computing the mode Grüneisen parameters. Employing the Slack theory, the temperature-dependent behavior of lattice thermal conductivity is obtained to analyze the thermal transportation ability in temperature range of 300–1000 K.