Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b09444
Abstract: Density functional theory calculations are used herein to explore the hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare them with the corresponding Zr(B,C,N) Hagg-like face-centered-cubic rocksalt (B1) phases. Although all predicted compounds are mechanically stable… read more here.
Keywords: polymorphs coherent; predictions hexagonal; interface design; coherent interface ... See more keywords