Zirconia has many important phases with Zr coordination varying from six-fold in the orthorhombic phase to eight-fold in the cubic and tetragonal phases. Development of empirical potentials to describe these zirconia phases is an important but long-standing challenge, and it is a bottleneck for theoretical investigation of large zirconia structures. Here, instead of using the standard core—shell model, we developed a new potential for zirconia by combining the long-range Coulomb interaction and bond-order Tersoff model. The bond-order characteristic of the Tersoff potential enables it to be well suited to describe the zirconia phases with different coordination numbers. In particular, the complex monoclinic phase with two inequivalent oxygen atoms, which is difficult to describe with most existing empirical potentials, is well described by this newly developed potential. This potential provides reasonable predictions of most of the static and dynamic properties of various zirconia phases. Besides its clear physical essence, this potential is at least one order of magnitude faster than core—shell based potentials in molecular dynamics simulation. This is because it does not include an ultralight shell that requires an extremely small time step. We also provide potential scripts for the widely used simulation packages GULP and LAMMPS.

氧化锆具有许多重要的Zr配位相，从正交相的六倍到立方相和四方相的八倍不等。开发描述这些氧化锆相的经验潜力是一项重要但长期的挑战，并且是大型氧化锆结构理论研究的瓶颈。在这里，我们没有使用标准的核-壳模型，而是通过结合远程库仑相互作用和键序Tersoff模型开发了氧化锆的新潜力。Tersoff电位的键序特性使其非常适合描述具有不同配位数的氧化锆相。特别是具有两个不等价氧原子的复杂单斜相，很难用大多数现有的经验势来描述，这种新兴的潜力很好地描述了这一点。这种潜力为各种氧化锆相的大多数静态和动态性质提供了合理的预测。除了清晰的物理本质外，在分子动力学模拟中，该电势还比基于核-壳的电势至少快一个数量级。这是因为它不包含需要极短时间步长的超轻外壳。我们还为广泛使用的仿真包GULP和LAMMPS提供了潜在的脚本。这是因为它不包含需要极短时间步长的超轻外壳。我们还为广泛使用的仿真包GULP和LAMMPS提供了潜在的脚本。这是因为它不包含需要极短时间步长的超轻外壳。我们还为广泛使用的仿真包GULP和LAMMPS提供了潜在的脚本。