Elastic and thermophysical properties of BAs under high pressure and temperature

Abstract

The pseudopotential plane-wave approach in the framework of the density functional theory, and the density functional perturbation theory with the generalized gradient approach for the exchange-correlation functional has been used to calculate the structural phase stability, elastic constants and thermodynamic properties of boron-arsenide (BAs) compound. The BAs compound transforms from the zincblende phase to rock-salt structure; the phase transition pressure was found to be 141.2 GPa with a volume contraction of around 8.2%. The thermodynamic properties under high pressure and temperature up to 125 GPa and 1200 K respectively were also determined, analyzed and discussed in comparison with other data of the literature. The systematic errors in the static energy were corrected using the bpscal EEC method. Our results agree well with those reported in the literature, where for example, our calculated melting temperature (2116 K) deviates from the theoretical one (2132.83 K) with only 0.8%, and the deviation between our result (1.86) of the Grüneisen parameter and the theoretical one (1.921) is only around 3.2%.