Materials Design of New Nb3AlN Ternary Ceramic

摘要:

采用基于密度泛函理论的广义梯度近似下的平面波赝势方法，模拟了Nb3AlN基本性能，如能带结构和热力学性能。模拟结构表明，Nb3AlN与金属的性能相似，具有良好的导电性和导热性。热容随温度的增加和压强的减小而增加。Grüneisen参数γ随温度的增大而增大，并且随压强的增加Grüneisen参数γ呈非线性减小。德拜温度受温度和压强影响较大，随温度的增加而急剧减小，随压强增加而迅速增加。通过模拟吉布斯自由能和温度的关系表明，采用合适的工艺可以合成Nb3AlN。

Abstract:

Based on the density functional theory (DFT) and using the plane waves ultra-soft pseudo-potential technique, some basic properties of Nb3AlN were simulated, such as ground electronic states and thermodynamic performances. The simulation results show that the properties of Nb3AlN were similar to those of metals, with good electrical conductivity and thermal conductivity. The heat capacity increases with increasing of temperature and decreasing of pressure. The Grüneisen parameter γ increases with increasing of temperature, and decreases non-linearly as the pressure climbs up. The Debye temperature is influenced by temperature and pressure, which decreases sharply with increasing of temperature and climbs up with the increasing of pressure rapidly. The simulation results of the relationship between Gibbs free energy and temperature show that Nb3AlN can be synthesized through an appropriate process.