Wave propagation in lattices based on Tersoff potential

ZHOU Ziqing; WANG Pengfei; XU Songlin

doi:10.11883/bzycj-2024-0007

Volume 44 Issue 9

Sep. 2024

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ZHOU Ziqing, WANG Pengfei, XU Songlin. Wave propagation in lattices based on Tersoff potential[J]. Explosion And Shock Waves, 2024, 44(9): 091421. doi: 10.11883/bzycj-2024-0007

Citation:

ZHOU Ziqing, WANG Pengfei, XU Songlin. Wave propagation in lattices based on Tersoff potential[J]. Explosion And Shock Waves, 2024, 44(9): 091421. doi: 10.11883/bzycj-2024-0007

ZHOU Ziqing, WANG Pengfei, XU Songlin. Wave propagation in lattices based on Tersoff potential[J]. Explosion And Shock Waves, 2024, 44(9): 091421. doi: 10.11883/bzycj-2024-0007

Citation:

ZHOU Ziqing, WANG Pengfei, XU Songlin. Wave propagation in lattices based on Tersoff potential[J]. Explosion And Shock Waves, 2024, 44(9): 091421. doi: 10.11883/bzycj-2024-0007

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Wave propagation in lattices based on Tersoff potential

doi: 10.11883/bzycj-2024-0007

CAS Key Laboratory of Mechanical Behavior and Design of Materials, University of Scienceand Technology of China, Hefei 230027, Anhui, China

Received Date: 2024-01-02
Rev Recd Date: 2024-03-13

Available Online: 2024-04-23

Publish Date: 2024-09-20

Abstract

Abstract

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.
- lattice dynamics,
- micro-vibration,
- Tersoff potential,
- defect,
- molecular dynamics

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References

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