(Ti0.875M0.125)N (M=Cr, Hf, Mn, 및 Zr) 고용체의 기계적 특성: 제1원리 계산을 이용한 섬유강화 세라믹용 코팅 소재 연구

Abstract

Nitride coatings improve the material properties of fiber in fiber-reinforcedceramic matrix composites, and in this study, we investigated the mechanical properties of(Ti0.875M0.125)N using ab initio calculation. We focused on the substitutional effect of a smallamount of transition metal M (M=Cr, Hf, Mn, and Zr) in the titanium site. For the reliabilityof the data, it was set based on the model size and mechanical properties of knownundoped ceramics. The shear and Young's modulus were the best in (Ti0.875Hf0.125)N solidsolutions. CrN was the best among the whole compositions in bulk modulus, and(Ti0.875Mn0.125)N was the best among solid solutions in bulk modulus. The results of thisstudy will provide useful information on how to develop nitrides as coating materials forfiber-reinforced ceramic matrix composites.