Abstract Scope |
Materials discovery is increasingly going beyond the prediction of thermodynamically stable materials at Daltonian compositions and their crystallographic primitive cells, including, e.g., metastable compounds, solid solutions, as well as defect- and disorder-enabled materials. Following a broad search for ternary nitrides spaces, we identified novel wurtzite and rock-salt nitrides by first principles crystal structure prediction, including Zn-M (M = Sb, Mo, W) and Mg-M (M = Nb, Ti, Zr, Hf). The effects of disorder on structure selection and electronic structure properties are studied by Monte-Carlo sampling. Disorder is also the inherent driving force for the formation of solid solutions. Studying MnO-ZnO and SnS-CaS systems, we showed that heterostructural alloys can exhibit a new phase diagram behavior with markedly increased ranges of metastability, enabling the design of novel homogeneous single-phase alloys. References: 10.1021/jacs.7b12861; 10.1039/c9mh00369j; 10.1038/s41563-019-0396-2; 10.1126/sciadv.1700270 |