A new parametrization of the Stillinger–Weber potential for an improved description of defects and plasticity of silicon

Abstract

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.

Atomistic modeling of the thermophysical characteristics of silicon in the region of the semiconductor-metal phase transition

“…В остальном точность расчетов свойств определяется молекулярным потенциалом взаимодействия. На основе анализа потенциалов взаимодействия, сделанного в работе [23], в данном исследовании используются потенциалы Стиллинжера-Вебера (SW) и KIHS [28][29][30].…”

“…Сравнение ряда полуэмпирических потенциалов в работе [23] показало, что наиболее приемлемыми для моделирования твёрдого кремния в широком диапазоне давлений и температур являются потенциалы Стиллинджера-Вебера (SW) [28,29] и KIHS [30,31]. Поэтому в данной работе эти потенциалы использовались при МДМ свойств фононного газа кремния.…”

Computer Simulations of Soft Matter: Linking the Scales

“…As soon as one encounters surfaces or interfaces the local environment of an atom differs substantially from the bulk (crystalline) phase, which was used to parameterize the interaction potentials. Consequently the transferability of the potentials will affect the ability to model processes such as crack formation or the relocation of grain boundaries [155,156].…”

Atomistic Calculation of Defect Thermodynamics in Crystalline Silicon

“…Similar cluster potentials include the Pearson, Takai, Halicioglu, Tiller (PTHT) [7] and Biswas-Hamann (BH) [8] potentials, although these are less popular than the SW. The SW and Tersoff potentials have since been applied in countless studies, being reparameterized several times [11][12][13][14] and extended to Group IV alloy systems [10,12,15,16] and continue to be popular to this day. The SW and Tersoff potentials have since been applied in countless studies, being reparameterized several times [11][12][13][14] and extended to Group IV alloy systems [10,12,15,16] and continue to be popular to this day.…”

“…13 4-interstitial DOS as a function of pressure. Squares-zero pressure; circles-3 GPa tension; diamonds-3 GPa compression.…”