The cubic-wurtzite phase transition of (Ti,Al)N-based thin films at high temperatures is the chief determing factor for their thermal stability. Nevertheless, its mechanism of atomic shear is not yet well explored theoretically. Here, we correlate the coherent interfaces with wurtzite formation within (Ti,Al)N/ZrN multilayers by a combined and experimental study. Compared to (Ti,Al)N, the multilayer exhibits a delayed formation of hexagonal close-packed (hcp) wurtzite-type AlN phase, which is encapsulated by face-centered cubic (fcc-)(Ti,Zr)N and fcc-(Zr,Ti)N layers when annealed at 1200 °C. Based on the orientation relationships of (200)//(0001) and (220)//(01-10) among hcp-AlN and neighboring fcc-(Ti,Zr)N as well as fcc-(Zr,Ti)N by the solid-state nudged elastic band (SS-NEB) method, two mechanisms for atomic shear during fcc-hcp transition are proposed. The introduction of ZrN layers effectively suppresses the fcc-hcp transition, due to higher activation energies induced by the coherent interfaces.

中文翻译：

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剪切诱导的 fcc-hcp 转变的从头算引导研究：(Ti,Al)N/ZrN 多层膜的案例研究

(Ti,Al)N基薄膜在高温下的立方纤锌矿相变是其热稳定性的主要决定因素。然而，其原子剪切机制尚未得到很好的理论探索。在这里，我们通过综合实验研究将相干界面与 (Ti,Al)N/ZrN 多层内的纤锌矿形成相关联。与(Ti,Al)N相比，多层结构表现出六方密排(hcp)纤锌矿型AlN相的延迟形成，该相被面心立方(fcc-)(Ti,Zr)N和fcc-封装在 1200 °C 退火时的 (Zr,Ti)N 层。基于hcp-AlN与相邻fcc-(Ti,Zr)N以及fcc-(Zr,Ti)N之间(200)//(0001)和(220)//(01-10)的取向关系通过固态微移弹性带（SS-NEB）方法，提出了 fcc-hcp 转变过程中原子剪切的两种机制。ZrN层的引入有效地抑制了fcc-hcp转变，因为相干界面引起了更高的活化能。