naa a22 4500 510772374 CHVBK 20180411083218.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s11837-013-0770-5 doi (NATIONALLICENCE)springer-10.1007/s11837-013-0770-5 Ab Initio Calculated Thermodynamic Properties of Mo5SiB2 Phase and Nb5SiB2 Phase [Elektronische Daten] [Sungtae Kim, J. Park] 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. The Minerals, Metals & Materials Society, 2013 Kim Sungtae Defense Waste Management Programs, Sandia National Laboratories, 4100 National Parks Highway, 88220, Carlsbad, NM, USA aut Park J. Department of Materials Science and Engineering, Hanbat National University, 305-719, Daejon, Republic of Korea aut JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1482-1486 1047-4838 65:11<1482 2013 65 11837 https://doi.org/10.1007/s11837-013-0770-5 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11837-013-0770-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kim Sungtae Defense Waste Management Programs, Sandia National Laboratories, 4100 National Parks Highway, 88220, Carlsbad, NM, USA aut NATIONALLICENCE 700 1- Park J. Department of Materials Science and Engineering, Hanbat National University, 305-719, Daejon, Republic of Korea aut NATIONALLICENCE 773 0- JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1482-1486 1047-4838 65:11<1482 2013 65 11837 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer