scholarly journals Concurrent Multiscale Simulations of Rough Lubricated Contact of Aluminum Single Crystal

Metals ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 965
Author(s):  
Jie Zhang ◽  
Lihong Su ◽  
Zhongnan Wang
Keyword(s):  
Single Crystal ◽  
Contact Area ◽  
Three Dimensional ◽  
Domain Size ◽  
Md Simulations ◽  
Multiscale Simulation ◽  
Computational Time ◽  
Aluminum Single Crystal ◽  
Lubricated Contacts ◽  
Lubricated Contact

In this paper, a concurrent multiscale simulation strategy coupling atomistic and continuum models was proposed to investigate the three-dimensional contact responses of aluminum single crystal under both dry and lubricated conditions. The Hertz contact is performed by using both the multiscale and full molecular dynamics (MD) simulations for validation. From the contact area, kinetic energy and stress continuity aspects, the multiscale model shows good accuracy. It can also save at least five times the computational time compared with the full MD simulations for the same domain size. Furthermore, the results of lubricated contact show that the lubricant molecules could effectively cover the contact surfaces; thereby separating the aluminum surfaces and bearing the support loads. Moreover, the surface topography could be protected by the thin film formed by the lubricant molecules. It has been found that the contact area decreases obviously with increasing the magnitude of load under both dry and lubricated contacts. Besides, a decrease in contact area is also seen when the number of lubricant molecules increases. The present study has confirmed that the dimension of lubricated contacts could be greatly expanded during the simulation using the proposed multiscale method without sacrificing too much computational time and accuracy.

Transport and Interfacial Phenomena in Nanoscale Confined Laser Crystallization

2017 ◽  
Author(s):  
Wan Shou ◽  
Heng Pan
Keyword(s):  
Integrated Circuits ◽  
Single Crystal ◽  
Integrated Circuit ◽  
Amorphous Materials ◽  
Domain Size ◽  
Md Simulations ◽  
Integration Scheme ◽  
Crystal Formation ◽  
Recent Emergence ◽  
Confined Domains

Laser processing (sintering, melting, crystallization and ablation) of nanoscale materials has been extensively employed for electronics manufacturing including both integrated circuit and emerging printable electronics. Many applications in semiconductor devices require annealing step to fabricate high quality crystalline domains on substrates that may not intrinsically promote the growth of high crystalline films. The recent emergence of FinFETs (Fin-shaped Field Effect Transistor) and 3D Integrated Circuits (3D-IC) has inspired the study of crystallization of amorphous materials in nano/micro confined domains. Using Molecular Dynamics (MD) simulation, we study the characteristics of unseeded crystallization within nano/microscale confining domains. Firstly, it is demonstrated that unseeded crystallization can yield single crystal domains facilitated by the confinement effects. A phenomenological model has been developed and tailored by MD simulations, which was applied to quantitatively evaluate the effects of domain size and processing laser pulse width on single crystal formation. Secondly, to predict crystallization behaviors on confining walls, a thermodynamics integration scheme will be used to calculate interfacial energies of Si-SiO2 interfaces.

Mechanism of Material Removal and the Generation of Defects by MD Analysis in Three-Dimensional Simulation in Abrasive Processes

2007 ◽  
Vol 359-360 ◽  
pp. 6-10 ◽  
Author(s):  
Jia Xuan Chen ◽  
Ying Chun Liang ◽  
Qing Shun Bai ◽  
Yu Lan Tang ◽  
Ming Jun Chen
Keyword(s):  
Single Crystal ◽  
Material Removal ◽  
Three Dimensional ◽  
Md Simulations ◽  
Interaction Force ◽  
Atomic Displacement ◽  
Single Crystal Copper ◽  
Dimensional Simulation ◽  
Moving Process ◽  
Lattice Pattern

Molecular dynamics (MD) simulations of nanometric scratching with diamond tip are conducted on single crystal copper crystal plane (010), and MD simulations are carried out to investigate the mechanism of material removal and the generation of defects on the surface, subsurface and inner of material. During the process of diamond tip scratching the surface of single crystal copper on conditions of different scratching speeds, depths and widths. We achieved the forming details of the chip. While the generation and moving process of defects, such as dislocation, are recorded. The different times of atomic displacement and interaction force are also shown through MD simulation. The evolvement of the lattice pattern in the abrasive processes are analysed by radial distribution function (RDF) and computing the changes of workpiece’s atomic displaces and forces. At the same time, the lattice reconfiguration and the onset and the evolvement process of defects and are analysed by RDF and atomic perspective method, respectively. The simulation results show that scratching speed play role in the course of the form of removing chips, and that different scratching widths and depths of tool have effect on onset and evolvement of lattice defects of workpiece in abrasive processes. This study can give more fundamental understanding of nanosconstruction from atomistic motions and contribute to the design, manufacture and manipulation of nano-devices

Flow Simulations in a Sub-Micro Porous Medium by the Lattice Boltzmann and the Molecular Dynamics Methods

2009 ◽  
Author(s):  
S. Takenaka ◽  
K. Suga ◽  
T. Kinjo ◽  
S. Hyodo
Keyword(s):  
Molecular Dynamics ◽  
Lattice Boltzmann ◽  
Domain Size ◽  
Cost Effective ◽  
Md Simulations ◽  
Narrow Channel ◽  
Transitional Flow ◽  
Computational Time ◽  
Infinite Cylinder ◽  
Square Cylinder

In order to devise and establish a cost-effective strategy to simulate flows in continuum to slip and transitional regimes, present study focuses on evaluating a lattice Boltzmann equation [Niu et al., Phys. Rev. E 76, 036711, 2007] formerly proposed by the present authors’ group. The main test flow case is a flow around a square cylinder situated in a sub-micro channel. Since a rather shorter streamwise domain size and a periodic streamwise boundary condition are imposed, the flow regime is regarded as a part of an infinite cylinder array set in a narrow channel which can be considered as a kind of micro-porous media. For the assessment of the lattice Boltzmann simulations, the molecular dynamics (MD) simulations using Leonard-Jones potential are also performed. In the MD simulations, novel boundary treatments are applied. The results of the square cylinder flow by both the simulations at Knudsen number Kn=0.08 show reasonable agreement and confirm the reliability of the present lattice Boltzmann method (LBM). The fact that the computational time of the present MD simulation to obtain the reliable statistics is 1800 times as much as that of the LBM clearly indicates the usability of the LBM for engineering applications even in the slip and transitional flow regimes.

Structure and Thermoelectric Properties of New Quaternary Tin and Lead Bismuth Selenides, K1+xM4-2xBi7+xSe15 (M = Sn, Pb) and K1+xSn5-xBi11+xSe22

2000 ◽  
Vol 626 ◽  
Author(s):  
Antje Mrotzek ◽  
Kyoung-Shin Choi ◽  
Duck-Young Chung ◽  
Melissa A. Lane ◽  
John R. Ireland ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystal ◽  
Thermoelectric Properties ◽  
Three Dimensional ◽  
Structure Type ◽  
Narrow Gap ◽  
Low Thermal Conductivity ◽  
Seebeck Coefficients ◽  
Metal Atoms ◽  
Anionic Framework

ABSTRACTWe present the structure and thermoelectric properties of the new quaternary selenides K1+xM4–2xBi7+xSe15 (M = Sn, Pb) and K1-xSn5-xBi11+xSe22. The compounds K1+xM4-2xBi7+xSe15 (M= Sn, Pb) crystallize isostructural to A1+xPb4-2xSb7+xSe15 with A = K, Rb, while K1-xSn5-xBi11+xSe22 reveals a new structure type. In both structure types fragments of the Bi2Te3-type and the NaCl-type are connected to a three-dimensional anionic framework with K+ ions filled tunnels. The two structures vary by the size of the NaCl-type rods and are closely related to β-K2Bi8Se13 and K2.5Bi8.5Se14. The thermoelectric properties of K1+xM4-2xBi7+xSe15 (M = Sn, Pb) and K1-xSn5-xBi11+xSe22 were explored on single crystal and ingot samples. These compounds are narrow gap semiconductors and show n-type behavior with moderate Seebeck coefficients. They have very low thermal conductivity due to an extensive disorder of the metal atoms and possible “rattling” K+ ions.

scholarly journals An investigation of polyhedral deformation in two mixed-metal diarsenates: SrZnAs2O7and BaCuAs2O7

2015 ◽  
Vol 71 (4) ◽  
pp. 330-337 ◽  
Author(s):  
Sabina Kovač ◽  
Ljiljana Karanović ◽  
Tamara Đorđević
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Hydrothermal Conditions ◽  
X Ray ◽  
Open Framework ◽  
Geometrical Characteristics ◽  
Barium Copper

Two isostructural diarsenates, SrZnAs2O7(strontium zinc diarsenate), (I), and BaCuAs2O7[barium copper(II) diarsenate], (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. The three-dimensional open-framework crystal structure consists of corner-sharingM2O5(M2 = Zn or Cu) square pyramids and diarsenate (As2O7) groups. Each As2O7group shares its five corners with five differentM2O5square pyramids. The resulting framework delimits two types of tunnels aligned parallel to the [010] and [100] directions where the large divalent nine-coordinatedM1 (M1 = Sr or Ba) cations are located. The geometrical characteristics of theM1O9,M2O5and As2O7groups of known isostructural diarsenates, adopting the general formulaM1IIM2IIAs2O7(M1II= Sr, Ba, Pb;M2II= Mg, Co, Cu, Zn) and crystallizing in the space groupP21/n, are presented and discussed.

scholarly journals A Proof-of-Concept Algorithm for the Retrieval of Total Column Amount of Trace Gases in a Multi-Dimensional Atmosphere

2021 ◽  
Vol 13 (2) ◽  
pp. 270
Author(s):  
Adrian Doicu ◽  
Dmitry S. Efremenko ◽  
Thomas Trautmann
Keyword(s):  
Trace Gases ◽  
Three Dimensional ◽  
Principal Component ◽  
Radiative Transfer Model ◽  
Computational Time ◽  
Transfer Model ◽  
Proof Of Concept ◽  
Discrete Ordinate ◽  
Distribution Method ◽  
Total Column

An algorithm for the retrieval of total column amount of trace gases in a multi-dimensional atmosphere is designed. The algorithm uses (i) certain differential radiance models with internal and external closures as inversion models, (ii) the iteratively regularized Gauss–Newton method as a regularization tool, and (iii) the spherical harmonics discrete ordinate method (SHDOM) as linearized radiative transfer model. For efficiency reasons, SHDOM is equipped with a spectral acceleration approach that combines the correlated k-distribution method with the principal component analysis. The algorithm is used to retrieve the total column amount of nitrogen for two- and three-dimensional cloudy scenes. Although for three-dimensional geometries, the computational time is high, the main concepts of the algorithm are correct and the retrieval results are accurate.

Thermomechanical Coupling of a Hyper-viscoelastic Truck Tire and a Pavement Layer and its Impact on Three-dimensional Contact Stresses

2021 ◽  
pp. 036119812110171
Author(s):  
Angeli Jayme ◽  
Imad L. Al-Qadi
Keyword(s):  
Contact Stress ◽  
Contact Area ◽  
Three Dimensional ◽  
Interaction Model ◽  
Rolling Resistance ◽  
Contact Stresses ◽  
Thermomechanical Coupling ◽  
Temperature Profiles ◽  
Near Surface ◽  
Truck Tire

A thermomechanical coupling between a hyper-viscoelastic tire and a representative pavement layer was conducted to assess the effect of various temperature profiles on the mechanical behavior of a rolling truck tire. The two deformable bodies, namely the tire and pavement layer, were subjected to steady-state-uniform and non-uniform temperature profiles to identify the significance of considering temperature as a variable in contact-stress prediction. A myriad of ambient, internal air, and pavement-surface conditions were simulated, along with combinations of applied tire load, tire-inflation pressure, and traveling speed. Analogous to winter, the low temperature profiles induced a smaller tire-pavement contact area that resulted in stress localization. On the other hand, under high temperature conditions during the summer, higher tire deformation resulted in lower contact-stress magnitudes owing to an increase in the tire-pavement contact area. In both conditions, vertical and longitudinal contact stresses are impacted, while transverse contact stresses are relatively less affected. This behavior, however, may change under a non-free-rolling condition, such as braking, accelerating, and cornering. By incorporating temperature into the tire-pavement interaction model, changes in the magnitude and distribution of the three-dimensional contact stresses were manifested. This would have a direct implication on the rolling resistance and near-surface behavior of flexible pavements.

scholarly journals Simulation of Thermal and Electric Field Distribution in Packaged Sausages Heated in a Stationary Versus a Rotating Microwave Oven

Foods ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1622
Author(s):  
Wipawee Tepnatim ◽  
Witchuda Daud ◽  
Pitiya Kamonpatana
Keyword(s):  
Temperature Distribution ◽  
Electric Field ◽  
Three Dimensional ◽  
Development Stage ◽  
Microwave Oven ◽  
Computational Time ◽  
Plastic Package ◽  
Heating Uniformity ◽  
The Cost ◽  
Good Agreement

The microwave oven has become a standard appliance to reheat or cook meals in households and convenience stores. However, the main problem of microwave heating is the non-uniform temperature distribution, which may affect food quality and health safety. A three-dimensional mathematical model was developed to simulate the temperature distribution of four ready-to-eat sausages in a plastic package in a stationary versus a rotating microwave oven, and the model was validated experimentally. COMSOL software was applied to predict sausage temperatures at different orientations for the stationary microwave model, whereas COMSOL and COMSOL in combination with MATLAB software were used for a rotating microwave model. A sausage orientation at 135° with the waveguide was similar to that using the rotating microwave model regarding uniform thermal and electric field distributions. Both rotating models provided good agreement between the predicted and actual values and had greater precision than the stationary model. In addition, the computational time using COMSOL in combination with MATLAB was reduced by 60% compared to COMSOL alone. Consequently, the models could assist food producers and associations in designing packaging materials to prevent leakage of the packaging compound, developing new products and applications to improve product heating uniformity, and reducing the cost and time of the research and development stage.

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