Structural, electronic, vibrational, and thermodynamic properties of Zr1-xHfxCo: A first-principles-based study

doi:10.1088/1674-1056/27/4/047802

Abstract The physical properties including structural, electronic, vibrational and thermodynamic properties of Zr_1-xHf_xCo (x is the concentration of constituent element Hf, and changes from 0 to 1) are investigated in terms of the ABINIT program. The results reveal that all of Zr_1-xHf_xCo have similar physical properties. When Hf concentration x gradually increases from 0.0 to 1.0, the lattice constant decreases from 3.217 Å to 3.195 Å very slowly. The calculated density of states (DOS) indicates that the metallic nature is enhanced and the electrical conductivity turns better with the increase of Hf. Moreover, as Hf concentration increases from 0 to 1, the Fermi energy gradually increases from -6.96 eV to -6.21 eV, and the electronic density of states at the Fermi level (N(E_f)) decreases from 2.795 electrons/eV f.u. down to 2.594 electrons/eV f.u., both of which imply the decrease of chemical stability. The calculated vibrational properties show that the increase of Hf concentration from 0 to 1 causes the maximum vibrational frequency to decrease gradually from about 223 cm^-1 to 186 cm^-1, which suggests a lower dispersion gradient and lower phonon group velocities for these modes. Finally, the phonon related thermodynamic properties are obtained and discussed.

Keywords: Zr_1-xHf_xCo electronic properties vibrational properties thermodynamic properties

Received: 27 November 2017
Revised: 15 January 2018
Accepted manuscript online:

PACS:	78.30.Er	(Solid metals and alloys ?)
	21.65.-f	(Nuclear matter)
	21.60.De	(Ab initio methods)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 21573200).

Corresponding Authors: Tao Gao
E-mail: gaotao@scu.edu.cn

Cite this article:

Jun-Chao Liu(刘俊超), Zhi-Hong Yuan(袁志红), Shi-Chang Li(李世长), Xiang-Gang Kong(孔祥刚), You Yu(虞游), Sheng-Gui Ma(马生贵), Ge Sang(桑革), Tao Gao(高涛) Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study 2018 Chin. Phys. B 27 047802

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Structural, electronic, vibrational, and thermodynamic properties of Zr1-xHfxCo: A first-principles-based study

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Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study