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

Table 2

Comparison of the elastic parameters of Re at room temperature.

KT0 (GPa)		V0 (cm^3/mol)
Experiments
336	4		X-ray diffraction [2]
360.3	5.43		Ultrasonic [5]
353	5.80	8.87	X-ray diffraction [3]
352.6	4.56	8.8726	X-ray diffraction [4]
383	3.26	8.878	X-ray diffraction, present study
Calculations
447		8.811	LDA [6]
382	3.9	8.764	LDA [7]
344	3.9	9.192	GGA [7]
389	4.52	8.789	LDA [8]
376	4.58	8.842	GGA [8]