Phase stability, thermodynamic and mechanical properties of AlZr2, FeZr2 and Al2FeZr6 from first-principles calculations

• Published in: Journal of nuclear materials Vol. 440; no. 1-3; pp. 6 - 10
• Main Authors: Tao, Xiaoma, Zhu, Junqiang, Guo, Hui, Ouyang, Yifang, Du, Yong
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.09.2013; Elsevier
• Subjects: Applied sciences; Controled nuclear fusion plants; Debye temperature; Energy; Energy use; Energy. Thermal use of fuels; Exact sciences and technology; Fission nuclear power plants; Fuels; Installations for energy generation and conversion: thermal and electrical energy; Internal pressure; Mathematical models; Mechanical properties; Nuclear fuels; Phase stability; Poissons ratio; Thermodynamics; Gibbs free energy; Enthalpy; Mechanical properties; Thermodynamic stability; Phase stability; Pressure; Nuclear reactor
• ISSN: 0022-3115; 1873-4820
• DOI: 10.1016/j.jnucmat.2013.04.037

The phase stability, thermodynamic and mechanical properties of AlZr2, FeZr2 and Al2FeZr6 have been investigated by using density functional theory (DFT). The calculated lattice constants and formation enthalpies of the three compounds are all in good agreement with experimental data and other available theoretical results. Using quasi-harmonic Debye model, Gibbs energies of the three compounds have been calculated and the calculated Gibbs energies show that the decomposition temperature of Al2FeZr6 decreases with increasing internal pressure. All of the calculated elastic constants of the considered compounds are satisfied with the mechanical stability conditions. The polycrystalline bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio for the three compounds are obtained and discussed.