Department of Physics and Mechanics of Materials, Institut P', CNRS - Université de Poitiers UPR 3346, SP2MI, BP 30179, F-86962 Futuroscope Chasseneuil Cedex, France.
J Phys Condens Matter. 2013 Feb 6;25(5):055801. doi: 10.1088/0953-8984/25/5/055801. Epub 2013 Jan 8.
A new parametrization of the widely used Stillinger-Weber potential is proposed for silicon, allowing for an improved modelling of defects and plasticity-related properties. The performance of the new potential is compared to the original version, as well as to another parametrization (Vink et al 2001 J. Non-Cryst. Solids, 282 248), in the case of several situations: point defects and dislocation core stability, threshold displacement energies, bulk shear, generalized stacking fault energy surfaces, fracture, melting temperature, amorphous structure, and crystalline phase stability. A significant improvement is obtained in the case of dislocation cores, bulk behaviour under high shear stress, the amorphous structure, and computation of threshold displacement energies, while most of the features of the original version (elastic constants, point defects) are retained. However, despite a slight improvement, a complex process like fracture remains difficult to model.
提出了一种新的用于硅的广泛使用的 Stillinger-Weber 势的参数化方法，以改进对缺陷和与塑性相关的性能的建模。在几种情况下，将新势与原始版本（Vink 等人，2001 年，非晶态固体，282,248）以及另一种参数化方法（Vink 等人，2001 年，非晶态固体，282,248）进行比较：点缺陷和位错核稳定性、阈值位移能、体剪切、广义堆垛层错能表面、断裂、熔点、非晶结构和晶相稳定性。在位错核、高剪切应力下的体行为、非晶结构和阈值位移能的计算方面取得了显著的改进，而保留了原始版本的大部分特征（弹性常数、点缺陷）。然而，尽管有一些改进，像断裂这样复杂的过程仍然难以建模。
