High pressure elastic properties of wurtzite aluminum nitrate

Abstract

Aluminum nitrate is an indisputable material for current optoelectronic technology. Although much scientific effort has been devoted to understand the ground state elastic properties of aluminum nitrate, little is known about the high pressure elastic behavior of this crucial material. In contrast to previous theoretical methods, we present an application of a shell model interatomic potential for the first time in conjunction with geometry optimization calculations to predict some elastic and relevant properties of wurtzite aluminum nitrate (w-AlN) under pressures up to 50 GPa. The obtained ground state results for the elastic constants, Poisson ratio, elastic wave velocities, and dielectric optical constants agree well with the existing experimental values, and better than those of some theoretical data. In addition, the bonding character of w-AlN are found to be ionic for the entire pressure range, whereas elastic isotropy arises for the pressures below 10 GPa. In conclusion, application of shell model potentials to the high pressure properties of w-AlN offers satisfactory results, and these results can be useful for the future experimental and theoretical works on related material under pressure. © 2014 the physical society of the republic of china.