Abstract
The electrical resistivity of high purity Cu has been investigated by both experiments and first principle calculations at pressures up to 5 GPa and at temperatures in the liquid phase up to 1730 K. The resistivity decreases with P and increases with T and our data are in very good agreement in relation to 1 atm data. Our melting temperature data agree with other experimental studies. We show that resistivity of Cu decreases along the P,T-dependent melting boundary in disagreement with prediction of resistivity invariance along the melting boundary. These findings are interpreted in terms of the competing effects of P and T on the electronic structure of liquid Cu. The electronic thermal conductivity is calculated from resistivity data using the Wiedemann-Franz law and is shown to increase with P in both the solid and liquid states but upon T increase, it decreases in the solid and increases in the liquid state.
Highlights
Electrical resistivity and thermal conductivity of metals characterize the nature of electron-phonon and electron-electron interaction as well as the phase state of a system
Following [44], we found it convenient to use k-points drawn from the irreducible wedge of the Brillouin Zone (BZ) (IBZ) of the same system in which the atoms occupy perfect lattice positions, as convergence with respect to the number of kpoints is faster if the points are chosen in this way, provided one averages over the three Cartesian directions
Our results show that the electrical resistivity at the melting T decreases as a function of P in contrast to prediction
Summary
Electrical resistivity and thermal conductivity of metals characterize the nature of electron-phonon and electron-electron interaction as well as the phase state of a system. With increasing P, the amplitude of atomic vibration decreases and in metals, this reduces electron scattering by phonons This in turn causes an increase in the mean free path of the electrons and a lower resistivity. Demonstrated that the d-band is unbroadened and unshifted relative to the Fermi level by the process of melting This suggests that the null effect of T on EFd at the melting boundary may not compensate for the Pinduced increase of EFd in Cu. The T-dependence of electrical resistivity of solid and liquid Cu at 1 atm as reported by many different authors has been compiled by Matula [24]. We performed first principles calculations based on density functional theory (DFT) and the Kubo-Greenwood (KG) approach, to compute the electrical resistivity and the thermal conductivity on liquid Cu on the melting curve at 0 and 5 GPa
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