Atomic-Level Understanding of "asymmetric Twins" in Boron Carbide

Kelvin Y. Xie, Qi An, M. Fatih Toksoy, James W. McCauley, Richard Haber, William A. Goddard, Kevin J. Hemker

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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.

Original languageEnglish (US)
Article number175501
JournalPhysical review letters
Volume115
Issue number17
DOIs
StatePublished - Oct 20 2015

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Xie, K. Y., An, Q., Toksoy, M. F., McCauley, J. W., Haber, R., Goddard, W. A., & Hemker, K. J. (2015). Atomic-Level Understanding of "asymmetric Twins" in Boron Carbide. Physical review letters, 115(17), [175501]. https://doi.org/10.1103/PhysRevLett.115.175501