The mechanical and thermodynamic properties of ZrAl2 under pressure from first-principles investigation

Ning Wei (), Xuefei Wang and Xuzhong Zuo
Additional contact information
Ning Wei: Anhui Sanlian University, Hefei 230601, P. R. China
Xuefei Wang: Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
Xuzhong Zuo: University of Science and Technology of China, Hefei 230026, P. R. China

International Journal of Modern Physics C (IJMPC), 2016, vol. 27, issue 01, 1-9

Abstract: The mechanical and thermodynamic properties of ZrAl2 alloy under high pressure are investigated by first-principles based on the density functional theory. Due to all the elastic constants of ZrAl2 alloy satisfy generalized stabilities criteria, ZrAl2 is mechanically stable under pressure up to 100GPa. By analyzing the value of B/G and Poisson’s ratio ν which are correlated with the ductility and brittleness of material, we found that ZrAl2 belongs to brittle material at pressure of 0–70GPa and will change from brittleness to ductility at 70GPa. Combining with high bulk modulus B and shear modulus G, the mechanical of properties will be improved under high pressure. Moreover, the thermodynamic properties, such as the Debye temperature ΘD, heat capacity Cp and thermal expansion α, are discussed using the quasi-harmonic Debye model. We noted that the Debye temperature ΘD is mainly dependent on the pressure and the effect of temperature on the heat capacity Cp is more important than the applied pressure.

Keywords: First-principles; elastic properties; thermodynamic properties; ZrAl2 alloy (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183116500017
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:27:y:2016:i:01:n:s0129183116500017

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183116500017

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().