In this work, the mechanical properties of transition metal nitrides (TMN) applicable as hard coatings are theoretically studied. Zirconium nitride (ZrN) is chosen as our case study and effects of pressure on its mechanical properties are investigated. Density functional theory (DFT) with general gradient approximation (GGA) and local density approximation (LDA) methods is used to simulate the structural, electronic, phonon and elastic properties of the compound in its bulk (cubic NaCl structure) and thin film states. Density of states (DOS) and band structure calculations show that the compound behaves like a metal. Electronic charge density and phonon calculations reveal the high hardness of the compound. Finally, the lattice constant and volume variations versus the pressure according to Murnaghan equation of state confirm that ZrN is appropriate for hard coating applications.

在这项工作中，对用作硬涂层的过渡金属氮化物（TMN）的机械性能进行了理论研究。选择氮化锆（ZrN）作为我们的案例研究，并研究了压力对其机械性能的影响。使用密度泛函理论（DFT），通用梯度近似（GGA）和局部密度近似（LDA）方法来模拟化合物在其本体（立方NaCl结构）和薄膜状态下的结构，电子，声子和弹性。状态密度（DOS）和能带结构计算表明该化合物的行为像金属。电子电荷密度和声子计算显示出该化合物的高硬度。最后，