A molecular dynamics study of the role of grain size and orientation on compression of nanocrystalline Cu during shock

Sichani, Mehrdad M.; Spearot, Douglas E.

doi:10.1016/j.commatsci.2015.07.021

Cited by 30 publications

(4 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…With the strong development of computer performance and software technology today, the molecular dynamics (MD) simulation method is an extremely suitable tool, which can meet the requirements that are limited by the experimental methods at the atomic scale. Not only that, the MD method can easily set up the various simulation experiments such as indent [31], scratch [32], nanoimprinting [33], tension [34,35], compression [36], shear [37]. Among them, the tension experiment is most commonly used to explore the mechanical responses of the materials.…”

Section: Introductionmentioning

confidence: 99%

Control of plastic deformation in Cu₅₀Ta₅₀ metallic glass by insertion of Cu crystalline cores

Tran

2021

Phys. Scr.

View full text Add to dashboard Cite

The tensile characteristics and deformation mechanisms of Cu-Ta metallic glasses with the insertion of Cu crystalline cores are investigated using molecular dynamics (MD) simulations. The effects of different Cu crystalline core diameters (D Cu ), experiment temperatures (T), and Cu crystalline core numbers (N) are studied. The results show that the plasticity of the Cu-Ta MGs is significantly improved by inserting Cu crystalline cores. The Shockley dislocations (<112>) make up the majority, and the FCC structures mainly transform into the HCP structures in the Cu crystalline cores. As increasing D Cu , the shear transformation zones (STZs) form more severely, the fraction of atoms with the high shear strain increases, and the tensile strength reduces. As increasing T, the STZs formation is fainter and most intense at 100 K, the fraction of atoms with the shear strain greater than 0.5 (f0.5) and the tensile strength reduce, while the fraction of atoms with the shear strain greater than 0.3 (f0.3) increases. As changing N, the STZs formations in the samples with the N = 2 and 8 are more pronounced, the f0.5 of the samples with the N = 1 and 8 are lower than those in the other cases, and the tensile strength reduces as the N increases.

show abstract

Section: Introductionmentioning

confidence: 99%

Control of plastic deformation in Cu₅₀Ta₅₀ metallic glass by insertion of Cu crystalline cores

Tran

2021

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…Within the context of a polycrystal, Bolesta and Fomin 29 demonstrated nucleation of solid-solid phase transition in Cu behind a shock wave front. The effects of grain size, grain orientation of the polycrystals of Cu under shock loads of different intensities with regards to structural phase transition has also been investigated 30 . However, it should be noted that a polycrystal material is a summation of different single crystal materials of different grain sizes in different orientations having distinct grain boundaries between them.…”

Section: Introductionmentioning

confidence: 99%

A metastable phase of shocked bulk single crystal copper: an atomistic simulation study

Neogi

Mitra

2017

Sci Rep

View full text Add to dashboard Cite

Structural phase transformation in bulk single crystal Cu in different orientation under shock loading of different intensities has been investigated in this article. Atomistic simulations, such as, classical molecular dynamics using embedded atom method (EAM) interatomic potential and ab-initio based molecular dynamics simulations, have been carried out to demonstrate FCC-to-BCT phase transformation under shock loading of 〈100〉 oriented bulk single crystal copper. Simulated x-ray diffraction patterns have been utilized to confirm the structural phase transformation before shock-induced melting in Cu(100).

show abstract

“…The MD investigation of nanocrystalline copper in terms of the nanoscratching rate observed that the plastic deformation induced by the scratching is determined by the dislocationgrain boundary interaction [15]. The simulation of nanocrystalline copper subjected to shock loading confirmed that the amount of the body-centered cubic structure depends on a specific grain orientation and a particle velocity assigned to each atom [16].…”

Section: Introductionmentioning

confidence: 90%

A multiscale FEM-MD coupling method for investigation into atomistic-scale deformation mechanisms of nanocrystalline metals under continuum-scale deformation

Yamazaki,

Murashima,

Kouznetsova

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

This study aims to develop a multiscale bridging method for an efficient multiscale simulation of nanocrystalline materials. For this purpose, we propose a continuum-atomistic bridging multiscale computational method that can focus on some of the elements in a finite element model for scale bridging. This method assumes that atomistic-scale models are related to the integration points in a finite element and deform based on the macro-scale deformation. Nanocrystalline aluminum was chosen for the validation of the multiscale method. The finite element method (FEM) and the molecular dynamics (MD) method were used for continuum-scale and atomistic-scale simulations, respectively. We utilized the notion of the Cauchy-Born rule (CBR) for communicating deformation information from the continuum scale to the atomistic scale. We studied three different cases with two nanocrystalline models and two loading cases to compare differences resulting from crystal structures and loading. The results from all the cases exhibited strain softening after the nanocrystalline models entered the plastic region. Based on the crystal structure change during relaxation, nonequilibrium grain boundaries (NEGBs) were shown to play a role as deformation mechanisms in the plastic regime and induce the onset and migration of crystal defects, including deformation twins. Furthermore, the crystal orientation dependence of the onset of crystal defects was confirmed by the comparison of the results from the two different nanocrystalline models. Since each integration point undergoes different loading scenarios, we suggest this multiscale method as a means to simulate multiple nanocrystalline models that correspond to the realistic deformation at a continuum scale simultaneously.

show abstract

A molecular dynamics study of the role of grain size and orientation on compression of nanocrystalline Cu during shock

Cited by 30 publications

References 66 publications

Control of plastic deformation in Cu₅₀Ta₅₀ metallic glass by insertion of Cu crystalline cores

Control of plastic deformation in Cu₅₀Ta₅₀ metallic glass by insertion of Cu crystalline cores

A metastable phase of shocked bulk single crystal copper: an atomistic simulation study

A multiscale FEM-MD coupling method for investigation into atomistic-scale deformation mechanisms of nanocrystalline metals under continuum-scale deformation

Contact Info

Product

Resources

About

A molecular dynamics study of the role of grain size and orientation on compression of nanocrystalline Cu during shock

Cited by 30 publications

References 66 publications

Control of plastic deformation in Cu50Ta50 metallic glass by insertion of Cu crystalline cores

Control of plastic deformation in Cu50Ta50 metallic glass by insertion of Cu crystalline cores

A metastable phase of shocked bulk single crystal copper: an atomistic simulation study

A multiscale FEM-MD coupling method for investigation into atomistic-scale deformation mechanisms of nanocrystalline metals under continuum-scale deformation

Contact Info

Product

Resources

About

Control of plastic deformation in Cu₅₀Ta₅₀ metallic glass by insertion of Cu crystalline cores

Control of plastic deformation in Cu₅₀Ta₅₀ metallic glass by insertion of Cu crystalline cores