Atomic-level understanding of “asymmetric twins” in boron carbide
Loading...
Authors
Xie, Kelvin Y.
An, Qi
Toksoy, M. Fatih
McCauley, James W.
Haber, Richard A.
Goddard III, William A.
Hemker, Kevin J.
Issue Date
2015
Type
Article
Language
Keywords
Alternative Title
Abstract
Recent observations of planar defects in boron carbide have been shown to deviate from perfect mirror symmetry and are referred to as “asymmetric twins.” Here, we demonstrate that these asymmetric twins are really phase boundaries that form in stoichiometric B4C (i.e., B12C3) but not in B13C2. TEM observations and ab initio simulations have been coupled to show that these planar defects result from an interplay of stoichiometry, atomic positioning, icosahedral twinning, and structural hierarchy. The composition of icosahedra in B4C is B11C and translation of the carbon atom from a polar to equatorial site leads to a shift in bonding and a slight distortion of the lattice. No such distortion is observed in boron-rich B13C2 because the icosahedra do not contain carbon. Implications for tailoring boron carbide with stoichiometry and extrapolations to other hierarchical crystalline materials are discussed.
Description
Citation
Publisher
American Physical Society
License
In Copyright
Journal
Volume
Issue
PubMed ID
ISSN
0031-9007