Hybrid thermoelastic properties of NaCl

Abstract:

Despite the importance of thermoelastic properties of minerals in geophysics, their measurements at high pressures and temperatures are limited. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy and to approximations used in calculations of vibrational effects, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a hybrid scheme to reconcile calculated and measured elastic coefficients and apply it to rock-salt-type NaCl, a challenging material to describe by ab initio and an important mineral in the context of oil/gas exploration. The approach is predictive within the temperature range of validity of the quasiharmonic approximation and results are used to generate velocities of NaCl at desirable geological conditions.

[1] Marcondes, M. L. & Wentzcovitch, R.M. (2015). Hybrid ab-initio/experimental thermal equations of state: application to the NaCl pressure scale, J. Appl. Phys. 117:215902.