Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies

Abstract

Vibrational dynamics of binary titanium borides is studied from first-principles. Polarized and unpolarized Raman spectra of TiB, TiB 2 , and Ti 3 B 4 are reported along with the experimental spectra of commercial powder and bulk TiB 2 containing less than 1 wt.% of impurity phases. The X-ray diffraction spectroscopy, applied for phase composition examination of both bulk and powder materials, identifies only the TiB 2 phase. The simulated Raman spectra together with literature data support interpretation and refinement of experimental spectra which reveal components arising from titanium dioxide (TiO 2 ) and amorphous boron carbide (B 4 C) impurity phases as well as graphitic carbon. These contaminations are the by-products of synthesis, consolidation, and sintering aids employed to fabricate powder and bulk titanium diboride.