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Effect of Film Thickness on Structural Stability for BAlN and BGaN Alloys: Bond‐Order Interatomic Potential Calculations
Author(s) -
Hasegawa Yuya,
Akiyama Toru,
Pradipto Abdul-Muizz,
Nakamura Kohji,
Ito Tomonori
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000205
Subject(s) - wurtzite crystal structure , materials science , hexagonal crystal system , alloy , crystallography , structural stability , crystal structure , relaxation (psychology) , bond length , condensed matter physics , chemistry , metallurgy , psychology , social psychology , physics , structural engineering , engineering
The effects of film thickness on the relative stability among fivefold coordinated hexagonal and fourfold coordinated wurtzite and zinc blende structures in BAlN and BGaN alloys are theoretically investigated based on empirical bond‐order potential calculations. It is revealed that the trend of stable structure in BAlN alloys is different from that of BGaN alloys. The film thickness for the stabilization of the hexagonal structure increases with boron composition x for B x Ga 1– x N alloys, whereas the thickness decreases for B x Al 1– x N alloys. The difference in the stabilization of the hexagonal structure between B x Al 1– x N and B x Ga 1– x N alloys is due to the inhibition of in‐plane lattice relaxation in B x Al 1– x N alloys. These results suggest that our approach using the bond‐order potential is feasible to investigate the stability of alloy systems with not only tetrahedrally coordinated forms such as the wurtzite and zinc blende structures but also specific forms containing the fivefold coordinated hexagonal structure.