Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866913750928326656 |
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| author | Zongo, Karim Sun, Hao Ouellet-Plamondon, Claudiane Mousseau, Normand Béland, Laurent Karim |
| author_facet | Zongo, Karim Sun, Hao Ouellet-Plamondon, Claudiane Mousseau, Normand Béland, Laurent Karim |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_10549 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau Zongo, Karim Sun, Hao Ouellet-Plamondon, Claudiane Mousseau, Normand Béland, Laurent Karim Disordered Systems and Neural Networks Materials Science 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. |
| title | Amorphous silicon structures generated using a moment tensor potential and the activation relaxation technique nouveau |
| topic | Disordered Systems and Neural Networks Materials Science |
| url | https://arxiv.org/abs/2501.10549 |