Residual stress and elastic recovery of imprinted Cu-Zr metallic glass films using molecular dynamic simulation

Doan, Dinh-Quan; Fang, Te-Hua; Tran, Anh-Son; Chen, Tao-Hsing

doi:10.1016/j.commatsci.2019.109162

Cited by 58 publications

(17 citation statements)

References 58 publications

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“…Figure 15 a–d displays the elastic recovery ratio for different parameters: crystal structures, alloy compositions, grain sizes, TB distances. The shape of material during the nanoimprinting is dependent on the elastic recovery ratio, and a lower elastic recovery ratio indicates higher material forming ability 64 , 65 . For different crystal structures, the highest pattern-forming ability is monocrystalline structure because the mean value of elastic recovery ratio is the smallest.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the EAM potential developed by Farkas et al 66 is adopted for describing the interatomic interaction between Al–Cr–Co–Fe–Ni in the present study, which is consistent with the interaction of atoms in alloys that have been demonstrated in many previous studies 41 , 48 , 67 . The interaction force between the sample and the punch is assisted by Lennard–Jones (LJ) potential 32 , 64 . The parameters of LJ potential between the punch and the substrate are shown in Table 2 .…”

Section: Methodsmentioning

confidence: 99%

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Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Doan

Fang

Chen

2021

Sci Rep

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Molecular dynamics is applied to explore the deformation mechanism and crystal structure development of the AlCoCrFeNi high-entropy alloys under nanoimprinting. The influences of crystal structure, alloy composition, grain size, and twin boundary distance on the mechanical properties are carefully analyzed. The imprinting load indicates that the highest loading force is in ascending order with polycrystalline, nano-twinned (NT) polycrystalline, and monocrystalline. The change in alloy composition suggests that the imprinting force increases as the Al content in the alloy increases. The reverse Hall–Petch relation found for the polycrystalline structure, while the Hall–Petch and reverse Hall–Petch relations are discovered in the NT-polycrystalline, which is due to the interactions between the dislocations and grain/twin boundaries (GBs/TBs). The deformation behavior shows that shear strain and local stress are concentrated not only around the punch but also on GBs and adjacent to GBs. The slide and twist of the GBs play a major in controlling the deformation mechanism of polycrystalline structure. The twin boundary migrations are detected during the nanoimprinting of the NT-polycrystalline. Furthermore, the elastic recovery of material is insensitive to changes in alloy composition and grain size, and the formability of the pattern is higher with a decrease in TB distance.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Doan

Fang

Chen

2021

Sci Rep

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“…It can be seen that a higher force value was achieved for performing simulation at a larger loading/unloading rate because the atoms did not have enough time to release energy, resulting in higher stresses for increasing loading rates [ 34 , 36 ]. Moreover, for different tip radii, this was explained by the stronger structural recovery with increasing tip radius caused by the slip mechanism and dislocations [ 36 , 45 ].…”

Section: Simulation Results and Discussionmentioning

confidence: 99%

Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites

Şopu

Eckert

2021

Materials

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Amorphous/crystalline nanolaminate composites have aroused extensive research interest because of their high strength and good plasticity. In this paper, the nanoindentation behavior of Cu64Zr36/Cu amorphous/crystalline nanolaminates (ACNLs) is investigated by molecular dynamics (MD) simulation while giving special attention to the plastic processes occurring at the interface. The load–displacement curves of ACNLs reveal small fluctuations associated with shear transformation zone (STZ) activation in the amorphous layer, whereas larger fluctuations associated with dislocations emission occur in the crystalline layer. During loading, local STZ activation occurs and the number of STZs increases as the indentation depth in the amorphous layer increases. These STZs are mostly located around the indenter, which correlates to the high stresses concentrated around the indenter. When the indenter penetrates the crystalline layer, dislocations emit from the interface of amorphous/crystalline, and their number increases with increasing indentation depth. During unloading, the overall number of STZs and dislocations decreases, while other new STZs and dislocations become activated. These results are discussed in terms of stress distribution, residual stresses, indentation rate and indenter radius.

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“…In order to further study the diffusion behavior of Cu in Fe, the RDF curves between Cu-Fe before and after diffusion under different temperature have been fitted in this research [36,37]. The results calculated by the BCC αFe + FCC Cu model have been chosen as When the temperature was lower than 900 • C, Fe was in the process of phase transition from BCC α Fe to FCC γ Fe , but from the analysis results of the diffusion coefficients of Cu by the MD models with BCC α Fe + FCC Cu and FCC γ Fe + FCC Cu, the numerical value and change trend of result from the BCC α Fe + FCC Cu model were more consistent with the results of the diffusion annealing experiment; this means that the α Fe with BCC structure was the restrictive link of diffusion of Cu in Fe in the phase transition zone.…”

Section: Analysis Of Cu/fe Diffusion Behavior With the MD Methodsmentioning

confidence: 99%

Research on the Diffusion Behavior of Cu in Low-Carbon Steel under High Temperatures

et al. 2022

Crystals

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The effective diffusion of Cu in Fe is the key to forming a stable transition layer between copper and low-carbon steel, but it is seriously affected by several factors, especially temperature, and the diffusion of Cu can only be completed at high temperatures. In order to analyze the diffusion coefficient of Cu in low-carbon steel under high temperatures, and to obtain the best diffusion temperature range of Cu in steel, the electrodeposition method was used to prepare the diffusion couple of copper and low-carbon steel, which would be annealed under different temperatures for 6 h; meanwhile, the MD models were also used to analyze the diffusion behavior of Cu in Fe at different temperatures. The results show that the diffusion of Cu in low-carbon steel could be realized by high-temperature annealing, and as the temperature increases, the thickness of the Cu/low-carbon steel transition layer shows an increasing trend. When the annealing temperature is between 900 °C and 1000 °C, the thickness of the transition layer increases the fastest. The results of the MD models show that, when the temperature is in the phase transition zone, the main restrictive link for the diffusion of Cu in Fe is the phase transition process of Fe; additionally, when the temperature is higher, the main restrictive link for the diffusion of Cu in Fe is the activity of the atom.

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Residual stress and elastic recovery of imprinted Cu-Zr metallic glass films using molecular dynamic simulation

Cited by 58 publications

References 58 publications

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Microstructure and composition dependence of mechanical characteristics of nanoimprinted AlCoCrFeNi high-entropy alloys

Molecular Dynamics Study of the Nanoindentation Behavior of Cu64Zr36/Cu Amorphous/Crystalline Nanolaminate Composites

Research on the Diffusion Behavior of Cu in Low-Carbon Steel under High Temperatures

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