First-principles investigations on the phase stability, elastic and thermodynamic properties ofZr–Alalloys

Leini Wang (), Songjun Hou and Dewei Liang
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Leini Wang: Anhui Sanlian University, Hefei 230601, P. R. China
Songjun Hou: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
Dewei Liang: University of Science and Technology of China, Hefei 230026, P. R. China

International Journal of Modern Physics C (IJMPC), 2015, vol. 26, issue 12, 1-12

Abstract: In this paper, we employ first-principles methods based on electronic density functional theory (DFT) to investigate the phase stability, elastic and thermodynamic properties ofZr–Albinary substitutional alloys which areZr3Al,Zr2Al,ZrAl,ZrAl2andZrAl3. By analyzing the elastic constants and enthalpy of formation, those phases both satisfy the generalized stability criteria and the results show thatZrAl2is the most stable. Due to high bulk modulusB, shear modulusGand Youngs modulusY,ZrAl2also possesses excellent mechanical properties. Moreover, it is expected that there will be covalent bonding betweenZrandAlatom inZrAl2compound, which is confirmed by the electronic structure and the differences of charge density discussions. In the end, based on the calculated elastic modulus, the elastic wave velocity, Debye temperatureΘDand specific heatCVare discussed. As a result,ZrAl3possesses the highest Debye temperature and sound velocity, meaning a larger associated thermal conductivity and higher melting temperature.

Keywords: First-principles; elastic properties; thermodynamic properties; Debye temperature; 61.82.Bg; 62.20.dc; 71.20.Be; 71.15.Mb (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0129183115501430

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