Characterization of Defect Nucleation and Propagation in Fe2O3+FCC-Al Nanocomposites During Uniaxial Tensile and Compressive Deformations

2006 ◽  
Author(s):  
Vikas Tomar ◽  
Min Zhou
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Defect Formation ◽  
Voronoi Tessellation ◽  
Orientation Distribution ◽  
Uniaxial Tensile ◽  
Grain Sizes ◽  
Classical Molecular Dynamics ◽  
Average Grain Size ◽  
Nanocrystalline Structures

The objective of this research is to analyze uniaxial tensile and compressive mechanical deformations of α-Fe2O3 + fcc Al nanoceramic-metal composites using classical molecular dynamics (MD). Specifically, variations in the nucleation and the propagation of defects (such as dislocations and stacking faults etc.) with variation in the nanocomposite phase morphology and their effect on observed tensile and compressive strengths of the nanocomposites are analyzed. For this purpose, a classical molecular dynamics (MD) potential that includes an embedded atom method (EAM) cluster functional, a Morse type pair function, and a second order electrostatic interaction function is developed, see Tomar and Zhou (2004) and Tomar and Zhou (2006b). The nanocrystalline structures (nanocrystalline Al, nanocrystalline Fe2O3 and the nanocomposites with 40% and 60% Al by volume) with average grain sizes of 3.9 nm, 4.7 nm, and 7.2 nm are generated using a combination of the well established Voronoi tessellation method with the Inverse Monte-Carlo method to conform to prescribed log-normal grain size distributions. For comparison purposes, nanocrystalline structures with a specific average grain size have the same grain morphologies and the same grain orientation distribution. MD simulations are performed at the room temperature (300 K). Calculations show that the deformation mechanism is affected by a combination of factors including the fraction of grain boundary (GB) atoms and the electrostatic forces between atoms. The significance of each factor is dependent on the volume fractions of the Al and Fe2O3 phases. Depending on the relative orientations of the two phases at an interface, the contribution of the interface to the defect formation varies. The interfaces have stronger effect in structures with smaller average grain sizes than in structures with larger average grain sizes.

Strength Analyses of FE2O3+Al Nanocomposites Using Classical Molecular Dynamics

Aerospace ◽  
2005 ◽  
Author(s):  
Vikas Tomar ◽  
Min Zhou
Keyword(s):  
Molecular Dynamics ◽  
Voronoi Tessellation ◽  
Bulk Single Crystal ◽  
Polycrystalline Aluminum ◽  
Grain Sizes ◽  
Classical Molecular Dynamics ◽  
Potential Form ◽  
Tension And Compression ◽  
Strength Asymmetry ◽  
Polycrystalline Structures

Classical molecular dynamics (CMD) simulation is an important technique for analyzing custom-designed nanostructured materials and nano-sized systems such as nanowires and nanobelts. This research focuses on analyzing the strength of Fe2O3+Al energetic nanocomposites using CMD. A generic potential form is used to describe the behavior of the Fe+Al+Fe2O3+Al2O3 system. The potential is able to describe bulk single crystal behavior of Fe, Al, Fe2O3, Al2O3 as well as interfacial transitions among them. The nanostructures analyzed include polycrystalline Aluminum, Fe2O3 as well as their composites with two different volume fractions (0.6/0.4 and 04/0.6). The polycrystalline structures are generated using voronoi tessellation. Quasi-static strength analyses are carried out using a massively parallel CMD code for both tension and compression. The analyses reveal that reverse Hall-Petch (H-P) effect is operative for polycrystalline Al under both tension and compression. However, for polycrystalline Fe2O3 reverse H-P effect is operative under tension only. Compression still shows direct H-P effect. This effect transcends into the strength of both composites at all grain sizes. In addition, we also observe tension-compression strength asymmetry in the all polycrystalline systems. This framework offers an important tool for nanoscale design of advanced nanocomposite materials.

A method for analyzing nanomechanical deformation of nanocrystalline Ni at higher timesteps than is possible in classical molecular dynamics

2006 ◽  
Vol 978 ◽  
Author(s):  
Vikas Tomar
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Strain Rate ◽  
Defect Formation ◽  
Interatomic Potential ◽  
Md Simulations ◽  
Classical Molecular Dynamics ◽  
Rate Dependent ◽  
Nanocrystalline Structures ◽  
Defect Nucleation

AbstractA majority of computational mechanical analyses of nanocrystalline materials have been carried out using classical molecular dynamics (MD). Due to the fundamental reason that the MD simulations must resolve atomic level vibrations, they cannot be carried out at the timescale of the order of microseconds. Additionally, MD simulations have to be carried out at very high loading rates (∼108 s−1) rarely observed in experiments. In this investigation a modified Hybrid Monte Carlo (HMC) method that can be used to analyze time-dependent (strain rate dependent) atomistic mechanical deformation of nanocrystalline structures at higher timescales than currently possible using MD is established. In this method there is no restriction on the size of MD timestep except that it must be such that to ensure a reasonable acceptance rate between consecutive Monte-Carlo (MC) time-steps. For the purpose of comparison HMC analyses of a nanocrystalline Ni sample at a strain rate of 109 s−1 with three different timesteps, viz. 2 fs, 4fs, and 8 fs, are compared with the analyses based on MD simulations at the same strain rate and a MD timestep of 2 fs. MD simulations of nanocrystalline Ni reproduce the defect nucleation and propagation results as well as strength values reported in the literature. In addition, HMC with timestep of 8 fs correctly reproduces defect formation and stress-strain response observed in the case of MD simulations with permissible timestep of 2 fs (for the interatomic potential used 2 fs is the highest MD timestep). Simulation time analyses show that by using HMC a saving of the order of 4 can be achieved bringing the atomistic analyses closer to the continuum timescales.

scholarly journals Structure and Mechanical Behavior of Bulk Nanocrystalline Materials

MRS Bulletin ◽  
1999 ◽  
Vol 24 (2) ◽  
pp. 44-53 ◽  
Author(s):  
J.R. Weertman ◽  
D. Farkas ◽  
K. Hemker ◽  
H. Kung ◽  
M. Mayo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Mechanical Behavior ◽  
Nanocrystalline Materials ◽  
Volume Fraction ◽  
Grain Boundary Sliding ◽  
Uniaxial Tensile ◽  
Fine Grained ◽  
Grain Sizes

The reduction of grain size to the nanometer range (˜2-100 nm) has led to many interesting materials properties, including those involving mechanical behavior. In the case of metals, the Hall-Petch equation, which relates the yield stress to the inverse square root of the grain size, predicts great increases in strength with grain refinement. On the other hand, theory indicates that the high volume fraction of interfacial regions leads to increased deformation by grain-boundary sliding in metals with grain size in the low end of the nanocrystalline range. Nanocrystalline ceramics also have desirable properties. Chief among these are lower sintering temperatures and enhanced strain to failure. These two properties acting in combination allow for some unique applications, such as low-temperature diffusion bonding (the direct joining of ceramics to each other using moderate temperatures and pressures). Mechanical properties sometimes are affected by the fact that ceramics in a fine-grained form are stable in a different (usually higher pressure) phase than that which is considered “normal” for the ceramic. To the extent that the mechanical properties of a ceramic are dependent on its crystal-lographic structure, these differences will become evident at the smaller size scales.It is uncertain how deformation takes place in very fine-grained nanocrystalline materials. It has been recognized for some time that the Hall-Petch relationship, which usually is explained on the basis of dislocation pileups at grain boundaries, must break down at grain sizes such that a grain cannot support a pileup. Even some of the basic assumptions of dislocation theory may no longer be appropriate in this size regime. Recently considerable progress has been made in simulating the behavior of extremely fine-grained metals under stress using molecular-dynamics techniques. Molecular-dynamics (MD) simulations of deformation in nanophase Ni and Cu were carried out in the temperature range of 300–500 K, at constant applied uniaxial tensile stresses between 0.05 GPa and 1.5 GPa, on samples with average grain sizes ranging from 3.4 nm to 12 nm.

Effect of Annealing on Nanocrystalline Structure of Nb3Sn Diffusion Layers in Composites with Internal Tin Sources

2010 ◽  
Vol 297-301 ◽  
pp. 126-131 ◽  
Author(s):  
E.N. Popova ◽  
Vladimir V. Popov ◽  
E.P. Romanov ◽  
S.V. Sudareva ◽  
L.V. Elohina ◽  
...  
Keyword(s):  
Grain Size ◽  
Carrying Capacity ◽  
Nanocrystalline Structure ◽  
Diffusion Annealing ◽  
External Diameter ◽  
High Temperature Annealing ◽  
Grain Sizes ◽  
Diffusion Layers ◽  
Average Grain Size ◽  
Complete Transformation

Multifilamentary Nb3Sn-based superconducting composites manufactured by an internal-tin method have been studied by transmission (TEM) and scanning (SEM) electron microscopy. The main goal of this study is to reveal the effect of diffusion annealing regimes as well as the external diameter of the wires on the structure of nanocrystalline Nb3Sn layers (average grain size, grain size distribution, layer thickness, amount of Sn, etc.). It is demonstrated that multistep diffusion annealing results in quite a complete transformation of Nb filaments into Nb3Sn though some amount of the residual Nb remains in the filaments center. With an external diameter decrease the superconducting layers structure has been found to refine and get somewhat more uniform. An additional high-temperature annealing results in marked growth of Nb3Sn grain sizes and their scattering in sizes, which may negatively affect the current-carrying capacity of a wire.

scholarly journals Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron

Surfaces ◽  
2020 ◽  
Vol 3 (3) ◽  
pp. 381-391
Author(s):  
Jan Herman ◽  
Marko Govednik ◽  
Sandeep P. Patil ◽  
Bernd Markert
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Strain Rate ◽  
Tensile Tests ◽  
Dynamics Simulation ◽  
Uniaxial Tensile ◽  
Body Centered Cubic ◽  
Bcc Iron ◽  
Average Grain Size ◽  
Study Results

In the present work, the mechanical properties of nanocrystalline body-centered cubic (BCC) iron with an average grain size of 10 Å were investigated using molecular dynamics (MD) simulations. The structure has one layer of crystal grains, which means such a model could represent a structure with directional crystallization. A series of uniaxial tensile tests with different strain rates and temperatures was performed until the full rupture of the model. Moreover, tensile tests of the models with a void at the center and shear tests were carried out. In the tensile test simulations, peak stress and average values of flow stress increase with strain rate. However, the strain rate does not affect the elasticity modulus. Due to the presence of void, stress concentrations in structure have been observed, which leads to dislocation pile-up and grain boundary slips at lower strains. Furthermore, the model with the void reaches lower values of peak stresses as well as stress overshoot compared to the no void model. The study results provide a better understanding of the mechanical response of nanocrystalline BCC iron under various loadings.

Molecular dynamics simulation of grain size effect on friction and wear of nanocrystalline zirconium

2020 ◽  
pp. 135065012094507
Author(s):  
Kehao Zhu ◽  
Xiaoyu Zhang ◽  
Xinlu Yuan ◽  
Gen Li ◽  
Pingdi Ren
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulation ◽  
Friction And Wear ◽  
Atomic Displacement ◽  
Dynamics Simulation ◽  
Friction Forces ◽  
Grain Sizes ◽  
Crystalline Substrate ◽  
Boundary Rotation

In this study, molecular dynamics simulation was conducted to investigate the frictional behaviors between diamond tool and zirconium (Zr) substrates at the nanoscale. The effects of grain size on friction and wear were discussed under different sliding velocities. The simulation results showed that the friction forces had similar variation tendencies under different sliding velocities. Besides, the friction responses were stronger at high sliding velocities because of the atomic adhesion while the ploughing effect was more obvious at slower sliding velocity. Moreover, both the friction forces and the wear amounts increased with the decrease in the average grain sizes of the substrates. To explain this phenomenon, the internal mechanism was investigated by using the dislocation extract algorithm and the atomic displacement analyses. The results showed that the [0001]-oriented single crystalline substrate was prone to form continuous dislocation structures moving tangentially along the sliding direction due to the characteristic of Zr's slip systems, whereas grain boundaries conducted the deformation further into the polycrystalline substrates, increasing the contact areas and causing atomic accumulation in front, both resulted in stronger friction responses and wear. Accordingly, with the decrease in average grain sizes, the substrates experienced more severe subsurface damage and the deformation mechanism of nanocrystalline Zr had evolved from dislocation emission to grain boundary rotation and sliding.

Nanostructure Evolution of ZnO in Ultra-fast Microwave Sintering

2011 ◽  
Vol 691 ◽  
pp. 65-71 ◽  
Author(s):  
Rodolfo F. K. Gunnewiek ◽  
Ruth Herta Goldsmith Aliaga Kiminami
Keyword(s):  
Grain Size ◽  
Zinc Oxide ◽  
Grain Growth ◽  
Microwave Sintering ◽  
High Heating Rate ◽  
Heating Rates ◽  
Grain Sizes ◽  
Average Grain Size ◽  
Conventional Sintering ◽  
Holding Temperature

Grain growth is inevitable in the sintering of pure nanopowder zinc oxide. Sintering depend on diffusion kinetics, thus this growth could be controlled by ultra-fast sintering techniques, as microwave sintering. The purpose of this work was to investigate the nanostructural evolution of zinc oxide nanopowder compacts (average grain size of 80 nm) subjected to ultra-rapid microwave sintering at a constant holding temperature of 900°C, applying different heating rates and temperature holding times. Fine dense microstructures were obtained, with controlled grain growth (grain size from 200 to 450nm at high heating rate) when compared to those obtained by conventional sintering (grain size around 1.13µm), which leads to excessively large average final grain sizes.

Dielectric Properties of Nanograined BaTiO3 Ceramics Fabricated by Aerosol Deposition Method

2011 ◽  
Vol 485 ◽  
pp. 183-186 ◽  
Author(s):  
Tsutomu Furuta ◽  
Saki Hatta ◽  
Yoichi Kigoshi ◽  
Takuya Hoshina ◽  
Hiroaki Takeda ◽  
...  
Keyword(s):  
Grain Size ◽  
Room Temperature ◽  
Annealing Treatment ◽  
Aerosol Deposition ◽  
Dielectric Measurement ◽  
Deposition Method ◽  
Grain Sizes ◽  
Average Grain Size ◽  
Aerosol Deposition Method ◽  
Polarization Electric Field

Freestanding BaTiO3 ceramics films were fabricated using the aerosol deposition (AD) method and the size effect of nanograined BaTiO3 ceramics was demonstrated. Dense BaTiO3 thick film fabricated by the AD method was crystallized and detached from substrate by an annealing treatment at 600 °C, and then the grain size was controlled by a reannealing treatment at various temperatures. As a result, freestanding BaTiO3 thick films with various grain sizes from 24 to 170 nm were successfully obtained. Polarization–electric field (P–E) measurement revealed that BaTiO3 ceramics with grain sizes of more than 58 nm showed ferroelectricity, whereas BaTiO3 ceramics with an average grain size of 24 nm showed paraelectricity at room temperature. Dielectric measurement indicated that the permittivity decreased with decreasing grain size in the range of 170 to 24 nm.

Microstructure Prediction by Finite Element Analysis during Hot Rolling of Magnesium Alloy Sheets

2015 ◽  
Vol 661 ◽  
pp. 105-112
Author(s):  
Yeong Maw Hwang ◽  
Tso Lun Yeh
Keyword(s):  
Grain Size ◽  
Magnesium Alloy ◽  
Optimal Conditions ◽  
Compression Tests ◽  
Element Analysis ◽  
Grain Sizes ◽  
Average Grain Size ◽  
Microstructure Prediction ◽  
Alloy Microstructure ◽  
The Relationship

Material’s plastic deformation by hot forming processes can be used to make the materials generate dynamic recrystallization (DRX) and fine grains and accordingly products with more excellent mechanical properties, such as higher strength and larger elongation can be obtained. In this study, compression tests and water quenching are conducted to obtain the flow stress of the materials and the grain size after DRX. Through the regression analysis, prediction equations for the magnesium alloy microstructure were established. Simulations with different rolling parameters are conducted to find out the relationship between the DRX fractions or grain sizes of the rolled products and the rolling parameters. The simulation results show that rolling temperature of 400°C and thickness reduction of 50% are the optimal conditions. An average grain size of 0.204μm-0.206μm in the microstructure is obtained and the strength and formability of ZK60 magnesium alloys can be improved.

Microstructural Evolution of AZ31 Mg Wrought Alloy during Partial Remelting for Thixoextrusion

2006 ◽  
Vol 116-117 ◽  
pp. 251-254
Author(s):  
Young Ok Yoon ◽  
Shae K. Kim
Keyword(s):  
Grain Size ◽  
Microstructural Evolution ◽  
Liquid Fraction ◽  
Isothermal Holding ◽  
Holding Time ◽  
Interesting Point ◽  
Grain Sizes ◽  
Partial Remelting ◽  
Average Grain Size ◽  
Holding Temperature

An attempt has been made to investigate feasibility of thixoextrusion for AZ31 Mg wrought alloy through simple partial remelting. Microstructural evolution of AZ31 Mg wrought alloy for thixoextrusion was investigated as functions of isothermal holding temperature and time in the partially remelted semisolid state. The interesting point of this study was that the thixotropic structures of AZ31 Mg wrought alloy without additional pretreatment could be obtained through simple partial remelting. The uniform average grain size and liquid fraction according to the isothermal holding time were very important for the thixoextrusion. Because, it is must be considered on actual extrusion time. The liquid fraction was increased with increasing isothermal holding temperature and time. But, the liquid fraction was almost uniform after 10 min. The average grain size was decreased with increasing isothermal holding temperature. On the other hand, as the holding time increased, the average grain sizes were uniform at 615 and 622. This phenomenon is very useful for thixoextrusion in terms of process control such as actual extrusion time.

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