Equation of State Determination for Rhenium Using First-Principles Molecular Dynamics Calculations and High-Pressure Experiments. (18th February 2022)

• Record Type: Journal Article
• Authors: Ono, Shigeaki
• Other Names: Pellicane Giuseppe Academic Editor.
• Is Part Of: Advances in condensed matter physics. Volume 2022(2022)
• Publication Date: 2022-02-18
• Subjects: Condensed matter -- Periodicals; Condensed matter; Periodicals; 530.41
• DOI: 10.1155/2022/7545777
• Languages: English
• ISSNs: 1687-8124

Abstract

Abstract : The room-temperature bulk modulus of rhenium (Re) was measured in the pressure range 0 to 115 GPa using a laser-annealing diamond anvil cell and the synchrotron X-ray diffraction method. Thermal properties of Re were investigated up to 4000 K based on first-principles molecular dynamics calculations, and the equation of state for Re was determined using experimental and calculated data. A Vinet equation of state fitted to the 300 K data yielded a bulk modulus of K T0 = 384 GPa and a pressure derivative of K T 0 ′ = 3.26. The contribution of thermal pressure was determined to have the form Δ P th = [ αK T ( V a ) + ( ∂K T /∂T ) V ln ( V a /V )]Δ T . When αK T ( V a ) was assumed to be constant, the fit to the data yielded αK T ( V a ) = 0.0056 GPa/K. In contrast, the volume dependence of the thermal pressure was very small, and fitting yielded a value of ( ∂K T /∂T ) V = −0.00042.