研究目的
Investigating the phase transformation and stability of cubic aluminium nitride (AlN) phases such as zinc-blende and rock-salt using first-principles calculations.
研究成果
The study concludes that the stability of cubic AlN phases can be manipulated by varying growth conditions such as temperature and pressure. Rock-salt AlN is found to form at higher pressures and temperatures than zinc-blende AlN. The research provides significant insights into the phase transformation and stability of cubic AlN semiconductors for technological applications.
研究不足
The study's limitations include the potential inaccuracy of calculated thermal properties at high temperatures due to the validity of QHA and the exclusion of vacancy defects formation effects on thermal expansion at high temperatures.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional perturbation theory (DFPT) within quasi-harmonic approximation (QHA) were employed.
2：Sample Selection and Data Sources:
The study focused on cubic AlN phases, zinc-blende and rock-salt, with data derived from computational simulations.
3：List of Experimental Equipment and Materials:
Computational tools including PWSCF and PHONON packages of QUANTUM ESPRESSO distribution were used.
4：Experimental Procedures and Operational Workflow:
Phonon dispersion relations were calculated at various high-symmetry points of the Brillouin Zone. The pressure and volume dependence of phonon frequencies were investigated.
5：Data Analysis Methods:
The equilibrium structural parameters, phonon dispersion relations, and phase diagrams were analyzed to understand the phase stability and transformation.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
