Event-Based Simulation Studies of Structural Relaxation in Amorphous Silicon and Silica Glass

9805848 Mousseau PI将使用PI开发的蒙特卡洛技术研究非晶态材料，如ESI：H和二氧化硅玻璃。激活-松弛技术(ART)旨在克服在非晶态材料的结构和长期动力学计算中自然出现的巨大的能量势垒。这项研究的目标包括：识别非晶硅和二氧化硅玻璃中的微观结构驰豫机制，探索是否可以在使用ART的模拟中获得广泛的非晶态结构，对在高质量的非晶硅网络中可能发生的结构驰豫机制的类型进行分类，识别(使用这种分类)与e-Si：H中的Staebler-Wronski效应有关的缺陷中心的产生的候选对象，以及进一步发展这项技术。%这项由一位聪明的年轻研究人员进行的研究旨在更好地了解非晶态材料，特别是二氧化硅玻璃和掺氢的非晶硅。这两种材料的原子排列都受到光照的影响。PI将使用他开发的一种很有前途的新计算算法来研究这种影响。这项新技术克服了研究非晶态材料的更常用方法的核心困难。PI的研究还包括进一步开发计算非晶态材料中原子排列和重排的计算方法。***

9805848 Mousseau The PI will investigate amorphous materials, such as eSi:H and silica glass, using a MonteCarlo technique developed by the PI. The activation-relaxation technique (ART) was designed to overcome large energetic barriers that naturally occur in calculations of the structure and longtime dynamics of amorphous materials. Objectives of the research include: the identification of microscopic structural relaxation mechanisms in amorphous silicon and silica glass, the exploration of whether a wide range of amorphous structures can be obtained in simulations using ART, to classify the type of structural relaxation mechanisms that can take place in good quality networks of amorphous silicon, to identify (using this classification) candidates associated with the creation of defect centers responsible for the Staebler-Wronski effect in e Si:H, and to further develop the ART. %%% This research by a bright young investigator is aimed at a better understanding of amorphous materials, in particular silica glass and amorphous silicon doped with hydrogen. The arrangement of atoms of both of these materials is affected by illumination with light. The PI will investigate this effect using a promising new computational algorithm that he has developed. This new technique overcomes a central difficulty of more commonly used methods to study amorphous materials. The PI's research also involves further development of computational methods for calculating atomic arrangements and rearrangements in amorphous materials. ***