Heat jet approach for finite temperature atomic simulations of single-crystal silicon layers
文献类型：期刊论文
| 作者 | Xia, Xuewei3; Zhang L(张磊)1,2; Liu, Baiyili3 |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2024-08-07 |
| 卷号 | 136期号:5页码:20 |
| ISSN号 | 0021-8979 |
| DOI | 10.1063/5.0214505 |
| 通讯作者 | Liu, Baiyili(lbyili@163.com) |
| 英文摘要 | An accurate and efficient heat bath method plays a key role in atomic simulations of the thermal and mechanical properties of single-crystal silicon. Here, focusing on the single-crystal silicon (111) layer, which is a crucial lattice structure commonly employed as a substrate for chips, we propose a heat jet approach for finite temperature atomic simulations of silicon layers. First, we formulate the linearized dynamic equations for the silicon atoms and calculate the dispersion relation and lattice wave solutions. Then, an appropriate matching boundary condition is chosen for designing the two-way boundary condition, which allows incoming waves to inject into the lattice system while eliminating boundary reflections. Combining the two-way boundary condition and phonon heat source, the heat jet approach for the silicon (111) layer is proposed. Numerical tests illustrate the accuracy and effectiveness of the heat jet approach in simultaneously resolving thermal fluctuations and controlling temperature. Furthermore, we simulate the propagation of a Gaussian hump at a given temperature with the heat jet approach compared to the Nos & eacute;-Hoover heat bath. Numerical results demonstrate that the heat jet approach can well describe the movement of large structural deformations among thermal fluctuations without boundary reflections. |
| 分类号 | 二类 |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATION ; MATCHING BOUNDARY-CONDITIONS ; MULTISCALE SIMULATION ; THERMAL-CONDUCTIVITY ; DAMAGE |
| 资助项目 | National Natural Science Foundation of China[12102282] ; National Natural Science Foundation of China (NNSFC)[12202451] ; NNSFC |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001283154000004 |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China (NNSFC) ; NNSFC |
| 其他责任者 | Liu, Baiyili |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/96211]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Sichuan Normal Univ, Ctr Computat Sci, Sch Phys & Elect Engn, Chengdu 610068, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Xia, Xuewei,Zhang L,Liu, Baiyili. Heat jet approach for finite temperature atomic simulations of single-crystal silicon layers[J]. JOURNAL OF APPLIED PHYSICS,2024,136(5):20. |
| APA | Xia, Xuewei,张磊,&Liu, Baiyili.(2024).Heat jet approach for finite temperature atomic simulations of single-crystal silicon layers.JOURNAL OF APPLIED PHYSICS,136(5),20. |
| MLA | Xia, Xuewei,et al."Heat jet approach for finite temperature atomic simulations of single-crystal silicon layers".JOURNAL OF APPLIED PHYSICS 136.5(2024):20. |
入库方式： OAI收割
来源：力学研究所
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