Thermodynamic optimization of Si-Zr-N system using Calphad approach coupled with ab initio methods期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Thermodynamic optimization of Si-Zr-N system using Calphad approach coupled with ab initio methods

Affiliation:	1. Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai 600 036, India;2. Laboratory for High Performance Ceramics, Indian Institute of Technology Madras, Chennai 600 036, India;1. Joint Research Centre (JRC), Directorate G, Nuclear Safety and Security, European Commission, P.O. Box 2340, 76125 Karlsruhe, Germany;2. Swiss Federal Institute of Technology (ETH), Department of Mechanical and Process Engineering, Rämistrasse 101, 8092 Zürich, Switzerland;3. Delft University of Technology, Faculty of Applied Sciences, Department of Radiation Science & Technology, Nuclear Energy and Radiation Applications (NERA), Mekelweg 15, 2629 JB Delft, The Netherlands;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, 410083, China;2. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan, Anhui, 232001, China;3. School of Materials Science and Engineering, Central South University, Changsha, Hunan, 410083, China;4. SINTEF Materials and Chemistry, Trondheim, Norway;1. Laboratory for High Performance Ceramics, Department of Metallurgical and Materials Engineering, Indian Institute of Technology-Madras (IIT Madras), Chennai 600036, India;2. Department of Metallurgical and Materials Engineering, National Institute of Technology, Rourkela, Odisha 769008, India

Abstract:	Gibbs energy model parameters for Si-Zr-N system were obtained using Calphad approach coupled with ab initio calculations. The enthalpies of formation of $α$ and $β$ Si₃N₄ in Si-N system and Zr₅Si₃N end-member in Si-Zr-N system were calculated using density functional theory (DFT). The finite temperature thermodynamic properties were calculated using quasiharmonic approximation (QHA). The computed heat capacities were fitted to appropriate expressions valid down to 0 K. The ab initio thermochemical data obtained in the present work and the experimental thermochemical and constitutional data from literature were used for the thermodynamic optimization of Si-N and Si-Zr-N systems. The calculated phase equilibria and thermodynamic properties are in good agreement with the input data.

Keywords:	Si-N Si-Zr-N
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