Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11019669 | Journal of Crystal Growth | 2018 | 13 Pages |
Abstract
Empirical bond-order potential (BOP) with the aid of ab initio calculations is applied to investigate structures and miscibility of BxAl1âxN and BxGa1âxN alloys with 3-fold coordinated hexagonal (Hex) and 4-fold coordinated wurtzite (WZ) structures. We find that the Hex structure is stabilized for free-standing BxAl1âxN and BxGa1âxN alloys with boron composition xâ¯â¥â¯0.9 while the WZ structure is favorable for BxAl1âxN (BxGa1âxN) alloy with lattice constraint of AlN (GaN) over the entire boron composition range. Furthermore, we reveal that the miscibility of BxAl1âxN and BxGa1âxN alloys with Hex structure is lower than that with WZ structure due to the relaxation of atoms within in-plane directions in Hex structure. These results suggest that our approach using BOP is feasible to clarify stability and miscibility of BxAl1âxN and BxGa1âxN alloys including the systems consisting of low-coordinated atoms.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Yuya Hasegawa, Toru Akiyama, Abdul Muizz Pradipto, Kohji Nakamura, Tomonori Ito,