Abstract
The structural, electronic and elastic properties of B2 structure Hafnium compounds were investigated by means of first-principles calculations based on the density functional theory within generalized gradient approximation (GGA) and local density approximation (LDA) methods. Both GGA and LDA methods can make acceptable optimized lattice parameters in comparison with experimental parameters. Therefore, both GGA and LDA methods are used to predict the electronic and elastic properties of B2 HfX (X = Os, Ir and Pt) compounds. Initially, the calculated formation enthalpies have confirmed the order of thermodynamic stability as HfPt > HfIr > HfOs. Secondly, the electronic structures are analyzed to explain the bonding characters and stabilities in these compounds. Furthermore, the calculated elastic properties and elastic anisotropic behaviors are ordered and analyzed in these compounds. The calculated bulk moduli are in the reduced order of HfOs > HfIr > HfPt, which has exhibited the linear relationship with electron densities. Finally, the anisotropy of acoustic velocities, Debye temperatures and thermal conductivities are obtained and discussed.
Highlights
Hafnium and Hafnium compounds can be used as the tools and parts in the nuclear power plants due to their high neutron cross sections [1], and medical implants and other medical industry applications owing to their excellent mechanical properties, high corrosive resistant ability and biocompatibility [2]
The equilibrium lattice constants using both generalized gradient approximation (GGA) and local density approximation (LDA) methods are tabulated in Table 1, along with the available experimental [10,11,12] and theoretical [6,13,14] values for reference
Either method shows obvious superiority in the structural optimization of HfX compounds. Both GGA and LDA methods are used in the following theoretical studies for HfX compounds
Summary
Hafnium and Hafnium compounds can be used as the tools and parts in the nuclear power plants due to their high neutron cross sections [1], and medical implants and other medical industry applications owing to their excellent mechanical properties, high corrosive resistant ability and biocompatibility [2]. Novakovic et al [4] studied the electronic structures, cohesive energies and formation enthalpies of B2 structure HfTM (TM = Co, Rh, Ru and Fe) compounds using ab initio full-potential linearized augmented plane waves calculations. Iyigör et al [5] reported the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc) using the plane-wave pseudopotential density functional theory via VASP codes. The structural features of B2 HfX (X = Os, Ir and Pt) compounds have been achieved discussed experimentally [10,11,12] and theoretically [6,13,14], the elastic and electronic properties of HfX (X = Os, Ir and Pt) compounds are rarely reported and assessed to our knowledge.
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