Ti_(1-x)Al_xN涂层LPCVD过程模拟中的热力学计算

Application of Thermodynamic Calculation to the Simulation of LPCVD Process of Ti_(1-x)Al_xN Coating

本文通过Thermo-Calc相图热力学计算软件建立了包含亚稳Fcc-Ti1-x Alx N相的Ti-Al-N三元体系的热力学模型,并对Ti1-x Alx N涂层的LPCVD(Low Pressure Chemical Vapor Deposition)过程进行了计算模拟。研究了AlCl3,NH3和H2等反应气体成分变化对涂层中的Al含量的影响,理论预测结果与文献报道的实验结果吻合良好。利用计算模拟手段探究了富Al-Ti1-x Alx N涂层的沉积过程,并预测了富Al-Ti1-x Alx N涂层中的Al含量随反应气体成分以及沉积温度改变的变化情况。发现适当增加AlCl3、NH3/H2值及沉积温度均可提高涂层中的Al含量。

The thermodynamic database for the Ti-Al-N ternary system involving the metastable Fcc-Ti1-xAlxN phase was established. Thermodynamic calculations of the LPCVD （Low Pressure Chemical Vapor Deposition） process of the Ti1-xAlxN coating were conducted by Thermo-Calc software. The effect of the contents of varying reactive gas on the chemical composition of Ti1-xAlxN coating was studied. The simulated results are in good agreement with the experimental data. By means of the computational simulation method, the deposition process of the Al-rich Ti1-xAlxN coating was theoretically investigated, and the content of AI against the composition of the reactive gas phase and deposition temperature was predicted. Results show that the content of Al increases with the increase of AlCl3, NH3/H2 ratio and deposition temperature.