Boron carbide phases exist over a widely varying compos-itional range B(12+x)C(3-x) (0.06 < x < 1.7). One idealized structure corresponds to the B(13)C(2) composition (space group R-3m) and contains one icosa-hedral B(12) unit and one linear C-B-C chain. The B(12) units are composed of crystallographically distinct B atoms B(P) (polar, B1) and B(Eq) (equatorial, B2). Boron icosa-hedra are inter...

Pittsburgh, PA UNITED STATES Corresponding Author Secondary Information: Corresponding Author's Institution: Corresponding Author's Secondary Institution: First Author: William P. Huhn First Author Secondary Information: Order of Authors: William P. Huhn Michael Widom Order of Authors Secondary Information: Abstract: The assessed binary phase diagram of boron-carbon exhibits a single intrinsica...

We report depressurization amorphization of single-crystal boron carbide (B4C) investigated by in situ high-pressure Raman spectroscopy. It was found that localized amorphization of B4C takes place during unloading from high pressures, and nonhydrostatic stresses play a critical role in the high-pressure phase transition. First-principles molecular dynamics simulations reveal that the depressur...

By means of the density functional theory calculations, two C88(D2:35)-based endohedral fullerenes, Lu3C2@C88(D2:35) and Lu3N@C88(D2:35) which encapsulate tri-lutetium carbide and tri-lutetium nitride cluster were investigated. For the cores in Lu3C2@C88 and Lu3N@C88, the trivalent C2 and N respectively template a butterfly-shaped endohedral moiety and a planar tri-lutetium cluster within the s...