The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields
文献类型：期刊论文
| 作者 | Chu, Xiaolong; Zhang, Yiming; Liu, Zhen; Huang, Qing; Lu, Xiaogang; Chai, Zhifang; Du, Shiyu |
| 刊名 | MATERIALS LETTERS
 |
| 出版日期 | 2020 |
| 卷号 | 276 |
| 关键词 | POTENTIALS |
| DOI | 10.1016/j.matlet.2020.128262 |
| 英文摘要 | NN-based force fields development has shown its merit of low cost, accuracy and versatility; where the choice of descriptors plays a central role. In this contribution, descriptors representing atomic environ-ments with/without nuclear charges are employed respectively to construct force fields for three elemen-tal materials Fe, Cr and Al. The descriptions of the force fields can be unified when the nuclear charges are included as one descriptor. This strategy greatly enhance the efficiency of force fields building for differ-ent elemental materials, which is treated as feasible and can be extendable to other types of elemental and multi-elemental materials. (C) 2020 Elsevier B.V. All rights reserved. |
| 学科主题 | Materials Science ; Physics |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/20465]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 作者单位 | 1.Zhang, YM 2.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, 1219 Zhongguan West Rd, Ningbo 31520, Zhejiang, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Chu, Xiaolong,Zhang, Yiming,Liu, Zhen,et al. The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields[J]. MATERIALS LETTERS,2020,276. |
| APA | Chu, Xiaolong.,Zhang, Yiming.,Liu, Zhen.,Huang, Qing.,Lu, Xiaogang.,...&Du, Shiyu.(2020).The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields.MATERIALS LETTERS,276. |
| MLA | Chu, Xiaolong,et al."The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields".MATERIALS LETTERS 276(2020). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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