标题： 非晶硅结构使用矩张量势和激活松弛技术新方法生成 显示英文标题

标题： Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau

摘要： 准备现实的原子尺度非晶硅（a-Si）模型是凝聚态物理领域的一个数十年的挑战。 在此，我们将新的活化松弛技术（ARTn）与矩张量势（MTP）结合，生成了七个包含216到4096个原子的a-Si模型。 对它们的短程和中程结构特性进行了深入分析，同时评估了过剩能量和力学性能。 七个ARTn-MTP模型与现有的实验数据和其他高质量的a-Si模型进行了比较。 七个ARTn-MTP a-Si模型与现有实验数据高度一致。 值得注意的是，我们的某些模型，包括216原子、512原子和1000原子的a-Si模型，在没有任何晶体颗粒痕迹的情况下表现出低配位缺陷。 在以往的研究中被忽视的历史问题，我们的研究强调了通过表征局部晶体环境来评估连续随机网络假设对于完美非晶模型描述的有效性，并通过建模探索a-Si的结晶过程。 显示英文摘要

摘要： Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate seven a-Si models containing between 216 and 4096 atoms. A thorough analysis of their short-range and medium-range structural properties is performed, alongside assessments of excess energy and mechanical properties. The seven ARTn-MTP models are compared with available experimental data and other high quality a-Si models present in the literature. The seven ARTn-MTP a-Si models are in excellent agreement with available experimental data. Notably, several of our models, including the 216-atom, 512-atom, and 1000-atom a-Si models, exhibit low coordination defects without any traces of crystalline grains. Historically overlooked in previous research, our study underlines the need to assess the validity of the continuous random-network hypothesis for the description of perfect amorphous model by characterizing local crystalline environment and to explore the crystallisation process of a-Si through modelling.