Abstract
Although Nb‐based silicides are promising high temperature materials, the high temperature application of Nb‐based silicides is markedly influenced by Nb3Si phase. However, the structure and relevant properties of Nb3Si are not completely clear. To solve these problems, in this paper, we systematically investigate the structure, elastic properties, brittle or ductile behavior, and thermodynamic properties of Nb3Si based on the first‐principle calculations. Additionally, phase transition of Nb3Si under high pressure is studied in detail. The calculated results show that two new Nb3Si phases: Br3Sm‐type (space group: Cmcm, No.63) and Sc3In‐type (space group: P63/mmc, No.194) are predicted. Although Nb3Si with Ta3Si‐type is the most stable structure, pressure leads to phase transition from Ta3Si‐type structure to V3Si‐type structure at ≈60 GPa. We further demonstrate that Nb3Si is a ductile material. Importantly, we find that the heat capacity of Nb3Si with tetragonal structure is about 190 J (mol K)−1, which is two times larger than that of other structures.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
