Lattice Dynamics and Thermal Equation of State of Platinum

Abstract

Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of platinum, up to 550 GPa and 5000 K. The static lattice energy is computed by using the LAPW method, with LDA, PBE, and the recently proposed WC functional. The electronic thermal free energy is evaluated using the Mermin functional. The vibrational part is computed within the quasi-harmonic approximation using density functional perturbation theory and pseudopotentials. Special attention is paid to the influence of the electronic temperature to the phonon frequencies. We find that in overall LDA results agree best with the experiments. Based on the DFT calculations and the established experimental data, we develop a consistent thermal EOS of platinum as a reference for pressure calibration.

arXiv comment24pages, 13 giures

References in corpus (3)

• A More Accurate Generalized Gradient Approximation for Solids
• First-principles calculation of the thermal properties of silver
• Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA

Cited by in corpus (4)

• Thermal properties of materials from ab-initio quasi-harmonic phonons
• Advances of Machine Learning in Materials Science: Ideas and Techniques
• Thermodynamic properties of ε-Fe with thermal electronic excitation effects on vibrational spectra
• Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms