Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSixP1-x: First-principles investigation and prospects for clean nuclear energy applications

Nuclear Engineering and Technology

Amin Ur Rahman¹  Muhammad Siddique²  Zeshan Zada³  Azmat Iqbal³  Sikander Azam³  Nazia Talat⁴ 

[1] Corresponding author.;Department of Physics, The University of Lahore, Raiwind Road Campus Lahore, Pakistan;Faculty of Engineering and Applied Sciences, Department of Physics, Riphah International University Islamabad, Pakistan;Materials Modelling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan;

关键词: Thorium phosphide-silicides;    Thorium carbides;    Nuclear fuel;    Generalized-gradient-approximation;    Spin magnetic moments;    Density functional theory;   

DOI  :  

来源: DOAJ

【 摘 要 】

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSixP1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full–potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

【 授权许可】

Unknown