Atomic insights into shock-induced spallation of single-crystal aluminum through molecular dynamics modeling

Liu, He; Wang, Fang; Zeng, Xiangguo; Yang, Xin; Qi, Zhongpeng

doi:10.1016/j.mechmat.2020.103343

Cited by 39 publications

(4 citation statements)

References 31 publications

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“…We apply impact loading to the HTPB model by displacing a slab of atoms, defined as the piston, along the z direction of the box, as shown in Figure a. The piston has been commonly employed in MD simulations to simulate the shock wave propagation. , In this method, we increase the velocity of the atoms in the piston area to match U I , mimicking external impact loading acting on the sample. Consequently, a shock front is generated at a velocity known as the shock velocity, denoted as U s .…”

Section: Computational Model and Methodsmentioning

confidence: 99%

Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study

Liu,

He,

Xian

et al. 2023

ACS Appl. Polym. Mater.

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Hydroxyl-terminated polybutadiene (HTPB) is frequently employed as a key component of propellant binder in missiles or solid rockets. Understanding its shock response can help us to deepen our understanding of the shock response in its composites. Considering that missiles or solid rockets often need to operate in various temperature environments, investigating the shock wave propagation within the HTPB and its spallation behaviors under different temperatures and impact velocities is critical for understanding its failure modes. By employing large-scale molecular dynamics simulations, we provide a thorough analysis of the shock propagation and spallation strength of the HTPB under different initial temperatures and impact velocities. The quantification of the spallation strength is done by indirect methods based on the acoustic and modified acoustic assumptions and by the direct method that analyzes atomic stress in the spallation region. Our simulation results reveal that the spallation strength is associated with the impact velocity acting on the materials as well as the initial temperature. When the initial temperature is below the glass transition temperature, the spallation strength exhibits a monotonic decrease with increasing impact velocity. In contrast, such monotonicity is not observed above the glass transition temperature. Our findings furnish insights at the molecular level regarding the spallation processes in HTPB under varying impact loadings and temperature conditions, thereby facilitating the design of HTPB materials with enhanced resistance to impact loading.

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Section: Computational Model and Methodsmentioning

confidence: 99%

Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study

Liu,

He,

Xian

et al. 2023

ACS Appl. Polym. Mater.

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“…During the tensile fracture process, as shown in Figure 3, the inclusions have almost no effect on the spall strength for u p greater than 2.5 km/s. This is due to the fact that under high piston velocity (u p > 2.0 km/s), the material will undergo releasing melting or even compression melting, resulting in micro spallation [63]. As can be seen in Figure 12, a large number of voids nucleate simultaneously in the damage region.…”

Section: Microstrucsture During Shock-induced Spall Process At High Piston Velocitiesmentioning

confidence: 99%

Spallation Characteristics of Single Crystal Aluminum with Copper Nanoparticles Based on Atomistic Simulations

et al. 2021

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In this study, the effects of Cu nanoparticle inclusion on the dynamic responses of single crystal Al during shockwave loading and subsequent spallation processes have been explored by molecular dynamics simulations. At specific impact velocities, the ideal single crystal Al will not produce dislocation and stacking fault structure during shock compression, while Cu inclusion in an Al–Cu nanocomposite will lead to the formation of a regular stacking fault structure. The significant difference of a shock-induced microstructure makes the spall strength of the Al–Cu nanocomposite lower than that of ideal single crystal Al at these specific impact velocities. The analysis of the damage evolution process shows that when piston velocity up ≤ 2.0 km/s, due to the dense defects and high potential energy at the interface between inclusions and matrix, voids will nucleate preferentially at the inclusion interface, and then grow along the interface at a rate of five times faster than other voids in the Al matrix. When up ≥ 2.5 km/s, the Al matrix will shock melt or unloading melt, and micro-spallation occurs; Cu inclusions have no effect on spallation strength, but when Cu inclusions and the Al matrix are not fully diffused, the voids tend to grow and coalescence along the inclusion interface to form a large void.

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“…The shock responses of Mg-Al-Zn alloy are investigated by the molecular dynamics (MD) method, and the wave propagation, plastic deformation behavior and failure mechanism along different orientations are analyzed [10]. The spalling behavior of single-crystal aluminum under uniaxial impact loading at the micro-scale was investigated, and the influences of impact velocity on dynamic damage evolution were comprehensively studied [11]. The links between loading orientation of single crystal Al and the dynamic evolution of defects (dislocations, twins, stacking faults etc.)…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Shock Wave Propagation in Aluminum Single Crystal

Zhang

2023

JMNM

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The characteristics of shock wave propagation in aluminum single crystal are simulated by using the molecular dynamics (MD) method based on the embedded atom method (EAM) potential function. The structure of the shock front and the Hugonoit relation are obtained. The simulated results show that a two-wave structure exists in the aluminum single crystal for the particle velocity bellower than 2 km/s and the velocity of the elastic wave increases slightly with the shock loading. While only plastic wave exists in the aluminum single crystal for the particle velocity higher than 2 km/s and the width of the shock front decreases by exponent with the normal stress. The MD simulation results are basically consistent with the experimental results.

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Atomic insights into shock-induced spallation of single-crystal aluminum through molecular dynamics modeling

Cited by 39 publications

References 31 publications

Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study

Impact Velocity and Temperature Effects on the Shock Wave Propagation and Spallation of Hydroxyl-Terminated Polybutadiene: A Molecular Dynamics Study

Spallation Characteristics of Single Crystal Aluminum with Copper Nanoparticles Based on Atomistic Simulations

Molecular Dynamics Simulation of Shock Wave Propagation in Aluminum Single Crystal

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