Designing thin film materials — Ternary borides from first principles

摘要

Exploiting the mechanisms responsible for the exceptional properties of aluminum based nitride coatings, we apply ab initio calculations to develop a recipe for designing functional thin film materials based on ternary diborides. The combination of binary diborides, preferring different structure types, results in supersaturated metastable ternary systems with potential for phase transformation induced effects. For the exemplary cases of MxW1 − xB2 (with M = Al, Ti, V) we show by detailed ab initio calculations that the respective ternary solid solutions are likely to be experimentally accessible by modern depositions techniques.