Molecular Dynamics Studies of Spalling and Melting in Shocked Nanocrystalline Pb

2013 ◽  
Vol 577-578 ◽  
pp. 613-616
Author(s):  
Mei Zhen Xiang ◽  
Hai Bo Hu ◽  
Jun Chen

The mechanisms of spalling and melting in nanocrystalline Pb under shock loading are studied by molecular dynamics simulations. Our results show that grain boundaries have significant influences on spalling behaviors in cases of classical spallation and releasing melting. In these cases, cavitation and melting both start on grain boundaries, and they display mutual promotion: melting makes the voids nucleate at smaller tensile stress, and void growth speeds melting. Due to grain boundary effects, the spall strength of nanocrystalline Pb varies slowly with the shock intensity in cases of classical spallation. In cases of releasing melting and compression melting, spall strength of both single-crystalline and nanocrystalline Pb drops dramatically as shock intensity increases.

2016 ◽  
Vol 18 (30) ◽  
pp. 20562-20570 ◽  
Author(s):  
Yangyang Guo ◽  
Chong Qiao ◽  
Aihua Wang ◽  
Jinping Zhang ◽  
Songyou Wang ◽  
...  

The fracture behaviors of monolayer phosphorene with and without a grain boundary have been explored by molecular dynamics simulations.


2004 ◽  
Vol 467-470 ◽  
pp. 825-834 ◽  
Author(s):  
Duk Yong Yoon ◽  
Young Kyu Cho ◽  
Hyun Min Jang

Flat surfaces and grain boundaries lying on low crystal planes are singular corresponding to the cusps in the polar (Wulff) plots of their energy against their orientation. The theoretical analysis of the entropy effect at high temperatures shows that these interfaces undergo roughening transitions. The molecular dynamics simulations also show disordering to liquid-like structures at high temperatures that can be interpreted as the roughening transition. Experimentally, singular flat surfaces and grain boundaries become curved at high temperatures or with additives, indicating their roughening transition. The grain boundaries in polycrystals are often faceted with hill-and-valley shapes and their defaceting at high temperatures also show their roughening transition.


Author(s):  
Elizabeth V. Fortin ◽  
Andrew D. Brown ◽  
Leda Wayne ◽  
Pedro D. Peralta

Shock loading is a dynamic condition that can lead to material failure and deformation modes at the microstructural level such as cracking, void nucleation and growth, and spallation. Knowledge of shock loading and spall failure is of great benefit to understanding ballistic impact in military vehicles and armor, crash impacts in automobiles, space vehicles, and satellite loadings, and geological events such as earthquakes. Furthermore, studying material failure at the microstructural level is important to understand macroscale behavior. Spallation, the nucleation, growth, and coalescence of voids, is a phenomenon where variability at the microscale can affect overall response. By analyzing incipient and intermediate damage patterns at and around interfaces and boundaries on the microstructural level, can help further our understanding of the process leading to damage and provide insight on how to develop stronger structures that can withstand impacts and rapid crack propagation. Most of the existing work has looked into the effect of grain boundaries in spall damage for body and face centered cubic (BCC, FCC) materials, but research is still lacking on grain boundary effects in spall damage in hexagonal close packed materials, such as titanium. Samples of high purity Ti were heat treated to obtain large grains, averaging 250 microns in size (multicrystals), in order to isolate grain boundary effects. These multicrystals were shocked using laser-launched flyer plates at the Trident laser at Los Alamos National Laboratory (LANL) and monitored using a velocity interferometry system for any reflector (VISAR). Pressures used were 5–8 GPa. Samples were soft recovered and cross-sectioned to perform quantitative characterization of damage. Spallation damage observed in the titanium targets was characterized using electron backscattering diffraction (EBSD), optical microscopy, and scanning electron microscopy (SEM) to gather information on the crystallographic characteristics of damage nucleation sites, with emphasis on grain boundaries and grain orientations that lead to damage localization. Initial results show that damage localized along grain boundaries, and the damage mode switched from intergranular to transgranular where grains were larger than average.


2017 ◽  
Vol 8 ◽  
pp. 2283-2295 ◽  
Author(s):  
Shih-Wei Liang ◽  
Ren-Zheng Qiu ◽  
Te-Hua Fang

The dynamic nanomechanical characteristics of Cu films with different grain boundaries under nanoindentation and scratch conditions were studied by molecular dynamics (MD) simulations. The type of grain boundary is the main factor in the control of the substrate atoms with respect to the size of dislocations since the existence of the grain boundary itself restricts the movement associated with dislocations. In this work, we analyzed the transverse and vertical grain boundaries for different angles. From the simulation results, it was found that the sample with a transverse grain boundary angle of 20° had a higher barrier effect on the slip band as compared to samples with other angles. Moreover, the nanoindentation results (i.e., indentation on the upper area) of the vertical grain boundary showed that the force was translated along the grain boundary, thereby producing intergranular fractures.


1997 ◽  
Vol 492 ◽  
Author(s):  
H. Van Swygenhoven ◽  
M. Spaczér ◽  
A. Caro

ABSTRACTMolecular dynamics computer simulations of high load plastic deformation at temperatures up to 500K of Ni nanophase samples with mean grain size of 5 nm are reported. Two types of samples are considered: a polycrystal nucleated from different seeds, each having random location and random orientation, representing a sample with mainly high angle grain boundaries, and polycrystals with seeds located at the same places as before, but with a limited missorientation representing samples with mainly low angle grain boundaries. The structure of the grain boundaries is studied by means of pair distribution functions, coordination number, atom energetics, and common neighbour analysis. Plastic behaviour is interpreted in terms of grain-boundary viscosity, controlled by a self diffusion mechanism at the disordered interface activated by thermal energy and stress.


MRS Advances ◽  
2016 ◽  
Vol 1 (58) ◽  
pp. 3853-3858
Author(s):  
Kathleen Coleman ◽  
Garvit Agarwal ◽  
Avinash M. Dongare

ABSTRACTThe dynamic evolution and interaction of defects under the conditions of shock loading in nanocrystalline Al with an average grain size of 20 nm is investigated using molecular dynamics simulations for an impact velocity of 1 km/s. Four stages of defect evolution are identified during shock deformation and failure that correspond to the initial shock compression (I), the propagation of the compression wave (II), the propagation and interaction of the reflected tensile waves (III), and the nucleation, growth, and coalescence of voids (IV). The results suggest that the spall strength of the nanocrystalline Al system is attributed to a high density of Shockley partials and a slightly lower density of twinning partials (twins) in the material experiencing the peak tensile pressures.


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