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


Journal:
Computational Materials Science


Issue Date:
2015


Abstract(summary):

Highlights

The phase transition pressure of fcc-TiN have been studied laying the foundation for Ti–Si–N research.

The structure in which the Si particles are distorted along the x or y direction of Ti–Si–N is more stable dynamically.

The phase transition pressure of Ti–Si–N may be between 200 and 250 GPa.

The thermal expansion coefficient initially increases with the increase in pressure, and decreases afterwards.

Abstract

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.

Graphical abstract



Page:
33-38


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