研究目的
To investigate the structural phase stability and thermodynamic properties of aluminium nitride with cubic zinc-blende structure at normal and high pressures (up to 5 GPa) and high temperatures (up to 2000 K).
研究成果
The DFT method has been used to determine structural parameters and several thermodynamic properties of cubic zinc-blende aluminium nitride material at zero and under high hydrostatic pressure. The pressure phase transition from the zinc-blende phase (B3) to the rock-salt (B1) phase was determined using Gibbs free energy. The influence of pressure on all thermodynamic properties of interest was observed to be opposite to that of temperature.
研究不足
The study is theoretical and relies on computational methods, which may not fully capture all experimental conditions or material behaviors.
1：Experimental Design and Method Selection:
The pseudopotential plane wave method within the framework of the density functional theory with the local density approximation for the exchange-correlation functional was used.
2：Sample Selection and Data Sources:
The study focused on aluminium nitride with cubic zinc-blende structure.
3：List of Experimental Equipment and Materials:
ABINIT code based on the pseudopotential-plane wave approach was used.
4：Experimental Procedures and Operational Workflow:
The calculations were carried out using the ABINIT code, with a plane-wave energy cut-off of 100 Hartree and a k-point mesh of (6 × 6 × 6).
5：6). Data Analysis Methods:
5. Data Analysis Methods: The thermodynamic properties were obtained with the application of the Debye-Slater model, implemented through a Gibbs package.
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