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

PI将使用PI开发的蒙特卡罗技术研究非晶材料，如eSi:H和二氧化硅玻璃。激活松弛技术（ART）旨在克服在计算非晶材料的结构和长期动力学时自然产生的巨大能量障碍。本研究的目的包括：鉴定非晶硅和硅玻璃中的微观结构弛豫机制，探索是否可以使用ART在模拟中获得广泛的非晶结构，对可在高质量的非晶硅网络中发生的结构弛豫机制类型进行分类，识别（使用这种分类）与导致e Si:H中Staebler-Wronski效应的缺陷中心的产生相关的候选物，并进一步发展抗逆转录病毒疗法。由一位聪明的年轻研究者进行的这项研究旨在更好地理解非晶材料，特别是掺氢的硅玻璃和非晶硅。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效应。这种新技术克服了研究非晶材料的常用方法的一个主要困难。PI的研究还涉及进一步发展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. ***