논문 해외 국제전문학술지(SCI급) Ab Initio Calculated Thermodynamic Properties of Mo5SiB2 Phase and Nb5SiB2 Phase
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2013-10
- 저자명 SUNGTAE KIM1,3 and J. S. PARK2
- 학술지명 The Minerals, Metals & Materials Society
- 발행처명 SPRINGER LINK
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 2
홈페이지
논문 초록 (Abstract)
Due to their attractive high-temperature properties, multiphase Mo-Si-B alloys in the Mo-rich Mo-Si-B ternary system have been identified for high-temperature applications. The ternary intermetallic T2 (Mo5SiB2) phase is a central feature of the phase equilibria within this ternary system. Experimental stability analyses of the T2 phase shows its broad homogeneous composition ranges that can yield a constitutional defect structure such as vacancies for Mo-rich compositions and antisite defects for Mo-lean compositions. Previous thermodynamic model did not conform to the defect structures as reported in experiments, and thus subsequently a new sublattice thermodynamic model for the T2 phase is initiated in this study. To support the new sublattice thermodynamic model, ab initio calculations were implemented to compute formation energy data. The calculated formation energy data explain a source for broad compositional homogeneity range of T2 structure.