Department of Physics and Astronomy, Condensed Matter and Surface Science Program, Ohio University, Athens, OH 45701, USA.
Nanoscale Res Lett. 2014 Oct 29;9(1):594. doi: 10.1186/1556-276X-9-594. eCollection 2014.
Chalcogenide glasses doped with silver have many applications including their use as a novel radiation sensor. In this paper, we undertake the first atomistic simulation of radiation damage and healing in silver-doped Germanium-selenide glass. We jointly employ empirical potentials and ab initio methods to create and characterize new structural models and to show that they are in accord with many experimental observations. Next, we simulate a thermal spike and track the evolution of the radiation damage and its eventual healing by application of a simulated annealing process. The silver network is strongly affected by the rearrangements, and its connectivity (and thus contribution to the electrical conductivity) change rapidly in time. The electronic structure of the material after annealing is essentially identical to that of the initial structure.
掺银的硫属玻璃有许多应用，包括用作新型辐射传感器。在本文中，我们首次对掺银的锗硒玻璃中的辐射损伤和修复进行了原子级模拟。我们共同采用经验势和从头计算方法创建和表征新的结构模型，并表明它们与许多实验观察结果一致。接下来，我们模拟热激波，并通过应用模拟退火过程来跟踪辐射损伤的演化及其最终的修复。银网络受到这些重排的强烈影响，其连通性（因此对电导率的贡献）随时间迅速变化。退火后的材料的电子结构与初始结构基本相同。
