An Atomistic Perspective on the Effect of Strain Rate and Lithium Fraction on the Mechanical Behavior of Silicon Electrodes

2019 ◽  
Vol 87 (3) ◽  
Author(s):  
Faezeh Darbaniyan ◽  
Xin Yan ◽  
Pradeep Sharma

Abstract The process of charging and discharging of lithium-ion batteries results in the periodic intercalation and ejection of lithium ions in the anode material. High-capacity anode materials that are of significant interest for next-generation batteries, such as silicon, undergo large deformation during this process. The ensuing electro-chemo-mechanical stresses and accompanying microstructural changes lead to a complex state of inelastic deformation and damage in the silicon electrode that causes a significant capacity loss within just a few cycles. In this study, we attempt to understand, from an atomistic viewpoint, the mechanisms underlying the plasticity behavior of Si-anode as a function of lithiation. Conventional molecular dynamics simulations are of limited use since they are restricted to loading rates in the order of 108 s−1. Practical charging-discharging rates are several orders of magnitude slower, thus precluding a realistic atomistic assessment of the highly rate-dependent mechanical behavior of lithiated silicon anodes via conventional molecular dynamics. In this work, we use a time-scaling approach that is predicated on the combination of a potential energy surface sampling method, minimum energy pathway, kinetic Monte Carlo, and transition state theory, to achieve applied strain rates as low as 1 s−1. We assess and compare the atomistic mechanisms of plastic deformation in three different lithium concentration structures: LiSi2, LiSi, and Li15Si4 for various strain-rates. We find that the strain rate plays a significant role in the alteration of the deformation and damage mechanisms including the evolution of the plastic deformation, nucleation of shear transformation zone, and void nucleation. Somewhat anomalously, LiSi appears to demonstrate (comparatively) the least strain rate sensitivity.

Nanomaterials ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 1088 ◽  
Author(s):  
Yang Kang ◽  
Dunhong Zhou ◽  
Qiang Wu ◽  
Fuyan Duan ◽  
Rufang Yao ◽  
...  

The physical properties—including density, glass transition temperature (Tg), and tensile properties—of polybutadiene (PB), polystyrene (PS) and poly (styrene-butadiene-styrene: SBS) block copolymer were predicted by using atomistic molecular dynamics (MD) simulation. At 100 K, for PB and SBS under uniaxial tension with strain rate ε ˙ = 1010 s−1 and 109 s−1, their stress–strain curves had four features, i.e., elastic, yield, softening, and strain hardening. At 300 K, the tensile curves of the three polymers with strain rates between 108 s−1 and 1010 s−1 exhibited strain hardening following elastic regime. The values of Young’s moduli of the copolymers were independent of strain rate. The plastic modulus of PS was independent of strain rate, but the Young’s moduli of PB and SBS depended on strain rate under the same conditions. After extrapolating the Young’s moduli of PB and SBS at strain rates of 0.01–1 s−1 by the linearized Eyring-like model, the predicted results by MD simulations were in accordance well with experimental results, which demonstrate that MD results are feasible for design of new materials.


2017 ◽  
Vol 2017 ◽  
pp. 1-12 ◽  
Author(s):  
Jun Ding ◽  
Lu-sheng Wang ◽  
Kun Song ◽  
Bo Liu ◽  
Xia Huang

The crack propagation process in single-crystal aluminum plate (SCAP) with central cracks under tensile load was simulated by molecular dynamics method. Further, the effects of model size, crack length, temperature, and strain rate on strength of SCAP and crack growth were comprehensively investigated. The results showed that, with the increase of the model size, crack length, and strain rate, the plastic yield point of SCAP occurred in advance, the limit stress of plastic yield decreased, and the plastic deformability of material increased, but the temperature had less effect and sensitivity on the strength and crack propagation of SCAP. The model size affected the plastic deformation and crack growth of the material. Specifically, at small scale, the plastic deformation and crack propagation in SCAP are mainly affected through dislocation multiplication and slip. However, the plastic deformation and crack propagation are obviously affected by dislocation multiplication and twinning in larger scale.


2020 ◽  
Author(s):  
Chuang Liu ◽  
Dongzhi Sun ◽  
Xianfeng Zhang ◽  
Florence Andrieux ◽  
Tobias Gerster

Abstract Cast iron alloys with low production cost and quite good mechanical properties are widely used in the automotive industry. To study the mechanical behavior of a typical ductile cast iron (GJS-450) with nodular graphite, uni-axial quasi-static and dynamic tensile tests at strain rates of 10− 4, 1, 10, 100, and 250 s− 1 were carried out. In order to investigate the effects of stress state, specimens with various geometries were used in the experiments. Stress–strain curves and fracture strains of the GJS-450 alloy in the strain-rate range of 10− 4 to 250 s− 1 were obtained. A strain rate-dependent plastic flow law based on the Voce model is proposed to describe the mechanical behavior in the corresponding strain-rate range. The deformation behavior at various strain rates is observed and analyzed through simulations with the proposed strain rate-dependent constitutive model. The available damage model from Bai and Wierzbicki is extended to take the strain rate into account and calibrated based on the analysis of local fracture strains. The validity of the proposed constitutive model including the damage model was verified by the corresponding experimental results. The results show that the strain rate has obviously nonlinear effects on the yield stress and fracture strain of GJS-450 alloys. The predictions with the proposed constitutive model and damage models at various strain rates agree well with the experimental results, which illustrates that the rate-dependent flow rule and damage models can be used to describe the mechanical behavior of cast iron alloys at elevated strain rates.


2020 ◽  
Vol 54 (30) ◽  
pp. 4807-4819 ◽  
Author(s):  
AR Shamaei-Kashani ◽  
MM Shokrieh

In the present research, effects of applying strain rate on the mechanical behavior of single-lap glass/CNF/epoxy composite bolted joints including, damage initiation bearing stress, 2% offset bearing strength, ultimate bearing strength, bearing chord stiffness, ultimate bearing strain, and energy absorption were studied. To this end, a comprehensive experimental program was conducted. The protruding head bolt was used, the clearance was considered to be near fit and a finger-tight bolt condition was applied to all joints. The dimensions of joints were chosen to promote the bearing failure mode based on the ASTM standard. Four types of single-lap bolted joints (SLJs) with lay-ups of [–45/0/45/90]s and [90/–452/45]s with and without CNFs were tested at strain rates in the range of 0.0048 s−1 to 0.89 s−1. Unlike the available experimental results, the results obtained by the present experiments showed that the strain rate has a significant effect on all the above-mentioned mechanical parameters of SLJs. Also, it was shown that employing CNFs improved the mechanical parameters of SLJs under quasi-static and dynamic strain rates.


2012 ◽  
Vol 735 ◽  
pp. 353-358 ◽  
Author(s):  
Anna Mogucheva ◽  
Diana Tagirova ◽  
Rustam Kaibyshev

The superplastic behaviour of an Al-4.6%Mg-0.35%Mn-0.2%Sc-0.09%Zr alloy was studied in the temperature range 250-500°C at strain rates ranging from 10-4 to 10-1 s-1. The AA5024 was subjected to equal channel angular pressing (ECAP) at 300°C up to ~12. The highest elongation-to-failure of ∼3300% was attained at a temperature of 450°C and an initial strain rate of 5.6×10-1 s-1. Regularities of superplastic behaviour of the 5024 aluminium alloy are discussed.


Author(s):  
Adewale Olasumboye ◽  
Gbadebo Owolabi ◽  
Olufemi Koya ◽  
Horace Whitworth ◽  
Nadir Yilmaz

Abstract This study investigates the dynamic response of AA2519 aluminum alloy in T6 temper condition during plastic deformation at high strain rates. The aim was to determine how the T6 temper condition affects the flow stress response, strength properties and microstructural morphologies of the alloy when impacted under compression at high strain rates. The specimens (with aspect ratio, L/D = 0.8) of the as-cast alloy used were received in the T8 temper condition and further heat-treated to the T6 temper condition based on the standard ASTM temper designation procedures. Split-Hopkinson pressure bar experiment was used to generate true stress-strain data for the alloy in the range of 1000–3500 /s strain rates while high-speed cameras were used to monitor the test compliance with strain-rate constancy measures. The microstructures of the as received and deformed specimens were assessed and compared for possible disparities in their initial microstructures and post-deformation changes, respectively, using optical microscopy. Results showed no clear evidence of strain-rate dependency in the dynamic yield strength behavior of T6-temper designated alloy while exhibiting a negative trend in its flow stress response. On the contrary, AA2519-T8 showed marginal but positive response in both yield strength and flow behavior for the range of strain rates tested. Post-deformation photomicrographs show clear disparities in the alloys’ initial microstructures in terms of the second-phase particle size differences, population density and, distribution; and in the morphological changes which occurred in the microstructures of the different materials during large plastic deformation. AA2519-T6 showed a higher susceptibility to adiabatic shear localization than AA2519-T8, with deformed and bifurcating transformed band occurring at 3000 /s followed by failure at 3500 /s.


2019 ◽  
Vol 2019 ◽  
pp. 1-15
Author(s):  
Peijie Liu ◽  
Yanming Quan ◽  
Guo Ding

Rail steel plays an indispensable role in the safety and stability of the railway system. Therefore, a suitable constitutive model is quite significant to understand the mechanical behavior of this material. Here, the compressive mechanical behavior of heat-treated U71Mn rail steel over a wide range of strain rates (0.001 s−1–10000 s−1) and temperatures (20°C–800°C) was systematically investigated via uniaxial quasistatic and dynamic tests. The split Hopkinson pressure bar (SHPB) apparatus was utilized to perform dynamic mechanical tests. The effects of temperature, strain, and strain rate on the dynamic compressive characteristics of U71Mn were discussed, respectively. The results indicate that the flow response of U71Mn is both temperature-sensitive and strain rate-sensitive. However, the influence of temperature on the flow response is more remarkable than that of strain rate. On the basis of the experimental data, the original and modified Johnson-Cook (JC) models of the studied material were established, respectively. Using correlation coefficient and average absolute relative error parameters, it is revealed that better agreement between the experimental and predicted stress is reached by the modified JC model, which demonstrates that the modified one can characterize the mechanical behavior of the studied material preferably.


1973 ◽  
Vol 13 (04) ◽  
pp. 211-220 ◽  
Author(s):  
T.K. Perkins ◽  
R.A. Ruedrich

Abstract Discoveries of oil in Arctic regions have led to several engineering problems that are relatively new to the petroleum industry. An understanding of some of the new problems associated with construction of surface facilities as well as with the drilling and completion of wells requires an understanding of the mechanical properties of permafrost. permafrost. Synthetic permafrost samples have been prepared from quartz sand as well as from natural soils taken from Prudhoe Bay permafrost cores recovered from depths as great as 1,753 It. All samples have been recompacted and frozen under a condition of zero confining stress. Samples prepared in this way should exhibit behavior similar to that of shallow permafrost. Samples have been tested in uniaxial permafrost. Samples have been tested in uniaxial compression at constant strain rates as well as with constant axial stress. At constant temperature and low strain rates, the log of the maximum shear strength will plot as a straight line vs the log of the strain rate. For sand-ice samples at high strain rate, another mode of failure was evident that led to a maximum shear strength independent of strain rate. Under triaxial conditions, the maximum shear strength of sand-ice samples was generally increased with increasing stress level. In uniaxial tension, the tensile strength of sand-ice samples was found to be a function of temperature and strain rate. Elastic response of these samples was obscured by the more dominant flow behavior at low strain rates. Only at clearly high strain rates was an elastic response clearly discernible. Young's modulus measured after 10 to 15 percent plastic strain increases with increasing stress level. Introduction Within the last few years significant oil discoveries have been made in Arctic regions. There is much speculation that additional oil will be found in regions that are characterized by quite low ambient and soil temperatures. The drilling of wells and production of oil under these environmental conditions poses new problems not traditionally faced by the petroleum industry, but which presumably will be of increasing concern within the presumably will be of increasing concern within the next few years. One new engineering challenge is that of dealing with permafrost, soil which has been continuously frozen for a number of years. Already at Prudhoe Bay a number of wells have been drilled through about 2,000 ft of permafrost. As an example of permafrost influence, measurements have shown that, when thawed permafrost around a well refreezes, significant pressures can be generated. In order to understand this phenomenon, it will be necessary to understand the mechanical behavior of permafrost. In addition, surface facilities have been permafrost. In addition, surface facilities have been constructed where there is a thin, active region (which thaws during summer months) underlain by permafrost. An understanding of permafrost permafrost. An understanding of permafrost mechanical behavior will aid in the design of foundations for surface facilities. There are a number of variables that can influence the mechanical behavior of frozen soils such as minerology, percent of ice saturation, presence of excess ice, salt content, etc. In this paper we will describe a laboratory study of relatively fine-grained granular materials with pore spaces saturated with ice. The results presented here may not be applicable to frozen clays or gravels, where pore spaces are undersaturated or where a large amount of excess ice is present. Since permafrost is composed of ice and soil, its behavior will naturally reflect that of its constituents. The rate of yield or flow of ice is known to be a function of temperature, shear stress and strain, but is independent of hydrostatic pressure level. Soil, on the other hand, exhibits pressure level. Soil, on the other hand, exhibits yield behavior that is independent of temperature over the small range of permafrost temperatures of interest. For sandy soil, yield behavior is relatively independent of strain rate, but is significantly influenced by strain and stress level. Under stress, a dominant characteristic of shallow permafrost is that of yield or flow. Its rate of flow will be a function of all the variables mentioned above. Over-all deformation results from a combination of elastic and flow behavior. SPEJ P. 211


Author(s):  
Jun Hua ◽  
Zhirong Duan ◽  
Chen Song ◽  
Qinlong Liu

In this paper, the mechanical properties, including elastic properties, deformation mechanism, dislocation formation and crack propagation of graphene/Cu (G/Cu) nanocomposite under uniaxial tension are studied by molecular dynamics (MD) method and the strain rate dependence is also investigated. Firstly, through the comparative analysis of tensile results of single crystal copper (Cu), single slice graphene/Cu (SSG/Cu) nanocomposite and double slice graphene/Cu (DSG/Cu) nanocomposite, it is found that the G/Cu nanocomposites have larger initial equivalent elastic modulus and tensile ultimate strength comparing with Cu and the more content of graphene, the greater the tensile strength of composites. Afterwards, by analyzing the tensile results of SSG/Cu nanocomposite under different strain rates, we find that the tensile ultimate strength of SSG/Cu nanocomposite increases with the increasing of strain rate gradually, but the initial equivalent elastic modulus basically remains unchanged.


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