基于Tersoff势的晶格中波动传播
O347.4; 在晶格间的Tersoff势作用下分别研究了单晶体系和多晶体系中的波动传播特性.首先,在微振动的情况下,分别基于晶格间线性作用、Tersoff势作用以及含缺陷的Tersoff势作用3种势能函数研究了单晶体系中格波的传播,得到了晶格中的色散关系以及格波波速的表达式.其次,分别以碳晶格和硅晶格为例,运用有限差分方法,研究了3种势能作用下单晶体系中的波动传播过程,对比了压缩和拉伸冲击下晶格的运动差异,并讨论了入射速度对位移峰值和受力峰值的影响,揭示了单晶体系中波动传播与连续介质中波动传播的差异.最后,分别以金刚石和碳化硅为例,采用分子动力学模拟方法,研究了多晶体系中的波动传播特性,讨论...
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| Published in | 爆炸与冲击 Vol. 44; no. 9; pp. 34 - 47 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | Chinese |
| Published |
中国科学技术大学中国科学院材料力学行为和设计重点实验室,安徽合肥 230027
01.09.2024
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1001-1455 |
| DOI | 10.11883/bzycj-2024-0007 |
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| Abstract | O347.4; 在晶格间的Tersoff势作用下分别研究了单晶体系和多晶体系中的波动传播特性.首先,在微振动的情况下,分别基于晶格间线性作用、Tersoff势作用以及含缺陷的Tersoff势作用3种势能函数研究了单晶体系中格波的传播,得到了晶格中的色散关系以及格波波速的表达式.其次,分别以碳晶格和硅晶格为例,运用有限差分方法,研究了3种势能作用下单晶体系中的波动传播过程,对比了压缩和拉伸冲击下晶格的运动差异,并讨论了入射速度对位移峰值和受力峰值的影响,揭示了单晶体系中波动传播与连续介质中波动传播的差异.最后,分别以金刚石和碳化硅为例,采用分子动力学模拟方法,研究了多晶体系中的波动传播特性,讨论了不同空间位置原子的运动差异.结果表明:多晶体系中晶格结构更复杂,其中的波动传播特性与单晶体系存在差异;缺陷的存在对波动传播规律影响显著,这种影响在多晶体系中表现得更加突出. |
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| AbstractList | O347.4; 在晶格间的Tersoff势作用下分别研究了单晶体系和多晶体系中的波动传播特性.首先,在微振动的情况下,分别基于晶格间线性作用、Tersoff势作用以及含缺陷的Tersoff势作用3种势能函数研究了单晶体系中格波的传播,得到了晶格中的色散关系以及格波波速的表达式.其次,分别以碳晶格和硅晶格为例,运用有限差分方法,研究了3种势能作用下单晶体系中的波动传播过程,对比了压缩和拉伸冲击下晶格的运动差异,并讨论了入射速度对位移峰值和受力峰值的影响,揭示了单晶体系中波动传播与连续介质中波动传播的差异.最后,分别以金刚石和碳化硅为例,采用分子动力学模拟方法,研究了多晶体系中的波动传播特性,讨论了不同空间位置原子的运动差异.结果表明:多晶体系中晶格结构更复杂,其中的波动传播特性与单晶体系存在差异;缺陷的存在对波动传播规律影响显著,这种影响在多晶体系中表现得更加突出. |
| Abstract_FL | The propagation characteristics of waves are the basis for studying the dynamic behavior of materials,and the theoretical study of waves in continuous media at the macro scale has been well developed. With the widespread application of materials and structures at the micro-and nano-scales,the study of wave propagation characteristics at the lattice scale is receiving increasing attention. In this article,the Tersoff potential interaction between lattices is applied to study the wave propagation characteristics in single-crystal and polycrystalline systems. Firstly,in the case of micro-vibration,the propagation of lattice waves in a single-crystal system is studied based on three potential energy functions between lattices:linear interaction,Tersoff potential,and Tersoff potential with defects. The dispersion relationship in the lattice and the expression of lattice wave velocity are obtained. Secondly,taking carbon lattice and silicon lattice as examples,the finite difference method is applied to study the wave propagation process in the single-crystal system under three potential energies. The differences in lattice motion under compressive and tensile impacts are compared,and the influence of incident velocity on the peak displacement and peak force is discussed,which reveals the difference in wave propagation between single-crystal systems and continuous media. Finally,taking diamond and silicon carbide as examples,molecular dynamics simulations are used to study the wave propagation characteristics in polycrystalline systems,and the differences in atomic motion at different spatial positions are discussed. The results indicate that the lattice structure in polycrystalline systems is more complex,and the wave propagation characteristics in polycrystalline systems are different from those in single-crystal systems. The existence of defects has a significant impact on the propagation law of waves,which is more prominent in polycrystalline systems. This study has good reference significance for the study of material dynamics performance at the micro-and nano-scales. |
| Author | 周子清 徐松林 王鹏飞 |
| AuthorAffiliation | 中国科学技术大学中国科学院材料力学行为和设计重点实验室,安徽合肥 230027 |
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| Author_FL | ZHOU Ziqing WANG Pengfei XU Songlin |
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| Author_xml | – sequence: 1 fullname: 周子清 – sequence: 2 fullname: 王鹏飞 – sequence: 3 fullname: 徐松林 |
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| Keywords | 缺陷 Tersoff potential defect 晶格动力学 微振动 micro-vibration 分子动力学 lattice dynamics Tersoff势 molecular dynamics |
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| Title | 基于Tersoff势的晶格中波动传播 |
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