Equation of State Determination for Rhenium Using First-Principles Molecular Dynamics Calculations and High-Pressure Experiments

Table 1

Thermoelastic parameters of Re.

Parameter
Experiment
V0 (cm^3/mol)	8.878(12)
KT0 (GPa)	383(13)
	3.26(30)
First-principles molecular dynamics
αKT (GPa/K)	0.0056(1)
(∂KT/∂T)V (GPa/K)	−0.0042(2)
(∂^2KT/∂T^2)V (10−^8 GPa^2/K^2)	6.0(26)