Description
With access to over 70 elements in the periodic table the possibilities to create
complex materials are literally endless. In nature however materials containing
four elements, quaternaries, are already quite rare. This is because the more
complex the material, the more ways can be found in which it might
decompose into similar simpler materials. Are the few hundred experimentally
known quaternaries the only possible ones, or are there still many waiting to
be discovered? And which features influence stability of these crystals?
Obtaining systematic data to answer these fundamental questions is difficult,
since 50% of them share similar crystal structures. In previous TIER1
projects, we have examined a few families for which experimentally stable
quaternaries were known, and discovered within each family a more than 10-
fold increase of possible stable materials, showing clear systematics.
Encouraged by this success, we want in this project to leave the
experimentally familiar grounds, in order to explore an uncharted region of the
quaternary crystal space, There are mathematical speculations in the literature
about a so-called “trigohexagonite” quaternary structure. It would have
unusual properties if it exists, but no realization of such a crystal has been
discovered so far. Hypothetical crystals in this crystal structure will be explored
using High-Throughput Density Functional Theory using the software package
VASP automated with the self-developed automation software Queue
Manager. These tools have been developed in the course of previous TIER1
projects. Adding this trigohexagonite family to our current dataset would
increase the diversity of the data set, even if no stable crystals might be found.
The increased diversity will be beneficial for the data mining and machine
learning strategies that are being developed for this kind of data.
[1] M. J. Bucknum, B. Wen, and E. A. Castro, “Trigohexagonite,” J. Math. Chem., vol. 48, no.
3, pp. 816–826, 2010.
