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Ab-initio study of the structure and thermodynamic properties of Ti-Si-N at external pressure

Author:
Tan, Xin  Wang, Yangyang  Jia, Yichao  Liu, Xuejie  Ren, Yuan  Li, Yuqing  


Journal:
COMPUTATIONAL MATERIALS SCIENCE


Issue Date:
2015


Abstract(summary):

The plane-wave pseudopotential method, which is based on density functional theory, was used to determine the energy, elastic constants, and thermodynamic properties of the substitutional interface of Ti-Si-N nanocomposite film at external pressure. The phase transition of Ti-Si-N was determined to occur between 200 and 250 GPa by calculating the free energy, mechanical stability, and vibration properties. The thermal expansion coefficient initially increased and then decreased with increased pressure. The thermodynamic properties indicated that it required proper pressure, temperature, etc. in the preparation of Ti-Si-N nanocomposite thin films at different pressures. (C) 2014 Elsevier B. V. All rights reserved.


Page:
33---38


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