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材料，如eSi：H和石英玻璃。激活-弛豫技术（ART）的目的是克服大的能量障碍，自然发生在计算的结构和长期的非晶材料的动力学。研究的目标包括：非晶硅和石英玻璃中微观结构弛豫机制的识别，探索是否可以在使用ART的模拟中获得宽范围的非晶结构，对可以在非晶硅的高质量网络中发生的结构弛豫机制的类型进行分类，以识别（使用该分类）与负责e Si中的Staebler-Wronski效应的缺陷中心的产生相关联的候选者：H，并进一步发展艺术。%这项研究由一个聪明的年轻研究人员旨在更好地了解非晶材料，特别是掺氢的石英玻璃和非晶硅。这两种材料的原子排列都受到光照射的影响。PI将使用他开发的一种有前途的新计算算法来研究这种影响。这种新技术克服了研究非晶材料的更常用方法的核心困难。PI的研究还涉及进一步开发计算非晶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. ***