<i>Ab initio</i> inspection of thermophysical experiments for zirconium near melting
Mikhail Paramonov, D. V. Minakov, В. Б. Фокин, D. V. Knyazev, G. S. Demyanov, P. R. Levashov
Abstract
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal expansion, molar enthalpy, resistivity, and normal spectral emissivity of solid and liquid Zr. Possible reasons of discrepancies between the first-principles simulations and experiments are discussed. Our calculations reveal a significant volume change on melting in agreement with electrostatic levitation experiments. Meanwhile, we confirm a low value of enthalpy of fusion obtained in some pulse-heating experiments. Electrical resistivity of solid and liquid Zr is systematically underestimated in our simulations, however, the slope of resistivity temperature dependencies agrees with experiments. Our calculations predict almost constant normal spectral emissivity in liquid Zr.