붕화물 섬유 소재를 위한 (Zr1-xMx)B2 및 (Hf1-xMx)B2 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, 및 W) 기계적 특성 조사: 제1원리 계산

Zirconium diboride (ZrB2) and hafnium diboride (HfB2) fibers have not been studied as extensively as metal carbides and nitrides for transition metal solid solutions due to a lack of processing technology. However, their remarkable physical properties make them ideal for high-temperature applications. In this study, we investigated the mechanical properties of solid solution diboride using ab initio calculations. Specifically, we focused on the (Zr1-xMx)B2 and (Hf1-xMx)B2 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) compositions. Our findings revealed that ZrB2 and HfB2 have high Young’s moduli of 524.12 and 551.41 GPa, respectively. Additionally, the solid solutions of (Zr0.25Ti0.75)B2 and (Hf0.25Ti0.75)B2 showed superior shear and Young's modulus. We also compared the mechanical properties of titanium-doped diboride solid solutions with undoped ZrB2 and HfB2 at high temperatures. Our study provides valuable insights into the potential development of diborides as ceramic fibers tailored for hightemperature applications.