The initial adsorption behaviors of Al and N atoms on TiN (001) surfaces and the structural stability of rocksalt AlN (rs-AlN) and wurtzite AlN (wz-AlN) films on TiN (001) substrates were calculated by first-principles. The results show that Al atom is adsorbed above N atom of TiN (001) surface initially, and then atomic bondings of Al to N and N to Ti are energetically favorable to form a continuous adsorption. The crystal structure formed by AlN adatoms is investigated by calculating the bonding energy of AlN/TiN interface and strain energy in AlN film. rs-AlN film is inclined to grow on TiN (001) substrate, and it will not transform into the stable wz-AlN structure when the thickness of AlN layer exceeds 8.9 nm or more. This calculation result provides guidance for the preparation of a thick rs-AlN film in the experiments.

通过第一性原理计算了TiN（001）表面上Al和N原子的初始吸附行为以及TiN（001）基底上的岩盐AlN（rs-AlN）和纤锌矿AlN（wz-AlN）膜的结构稳定性。结果表明，Al原子首先被吸附在TiN（001）表面的N原子上方，然后Al与N的原子键合和N与Ti的原子键合在能量上有利于形成连续吸附。通过计算AlN / TiN界面的结合能和AlN膜中的应变能，研究了由AlN原子构成的晶体结构。rs-AlN膜倾向于在TiN（001）衬底上生长，并且当AlN层的厚度超过8.9 nm或更多时，它将不会转变为稳定的wz-AlN结构。该计算结果为实验中厚rs-AlN膜的制备提供了指导。