We present our current advances in describing the thermodynamic, transport, and optical properties of metals from the vicinity of melting up to the critical point by the quantum molecular dynamics method, as well as new experimental data on microsecond pulse heating of wires.
In our first-principles calculations, we focus on the analysis of thermal expansion, enthalpy, resistivity, and normal spectral emissivity. After successfully studying the high-temperature properties of tungsten [1] and molybdenum [2] and obtaining the first ab initio estimates of their critical points, we focused our efforts on the properties of other important metals such as zirconium [3], iron, and nickel.
The calculated dependences of density, enthalpy, the isobaric and isochoric heat capacities, the Grüneisen parameter, and speed of sound on temperature along the critical isobar for the considered metals will be demonstrated, as well as our estimates of their critical parameters based on quantum molecular dynamics calculation of supercritical isotherms.
New experimental data on microsecond electrical pulse heating at a heating rate of 10⁸ K/s of zirconium, iron, and nickel wires are also presented. We note a good agreement between the measured and calculated enthalpy. The results of first-principles resistivity calculations for Zr, Fe, and Ni over a wide temperature range will be discussed. Ab initio calculations of normal spectral emissivity for considered metals in the liquid phase along the critical isobar will be presented.
This work has been supported by the Russian Science Foundation (grant No. 20-79-10398).

[1] D. V. Minakov, M. A. Paramonov, and P. R. Levashov, Phys. Rev. B 97, 024205 (2018).
[2] D. V. Minakov, M. A. Paramonov, and P. R. Levashov, Phys. Rev. B 103, 184204 (2021).
[3] M. A. Paramonov, D. V. Minakov, V. B. Fokin, D. V. Knyazev, G. S. Demyanov, and P. R. Levashov, J. Appl. Phys. 132, 065102 (2022).

 

ab initio study,pulse heating,thermodynamics,phase transition,phase diagram,quantum molec,metals,liquid metal,electrical resistivity