International Journal of Computational Materials Science and Surface Engineering
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International Journal of Computational Materials Science and Surface Engineering (5 papers in press)
Evaluation and Prediction of Mechanical Properties of HDPE grade P5300 using Molecular Dynamics by Dipak Kumar Abstract: The present paper discusses about the dispersion of Single Walled Carbon Nanotubes (SWCNT) on the High Density Polyethylene (HDPE)-P5300, for the investigation the important mechanical properties of grade P5300 done on the software Material Studio 6.0 for prediction of the mentioned properties. Modeling and simulations are performed on five different samples of single walled carbon nanotubes introducing into high density polyethylene (SWCNTs/ HDPE) composites with SWCNT variation from 0.0 to 5.0 wt.%. A maximum value of 468.91 MPa of Youngs modulus with 5.0 wt.% SWCNT/HDPE composite was obtained, as compared to pure HDPE composite. Obtained maximum value of flexural modulus obtained was 991.9 MPa. Considerable increment of 0.49% and 0.28% with respect to pure HDPE was also be observed for 5.0 wt.% sample in youngs and flexural modulus respectively. This study will assist in the modeling, simulation and design of advanced nanotube reinforced HDPE composites for potential real-life applications. Keywords: HDPE-P5300; Mechanical Properties; Single Walled Carbon Nanotube (SWCT); Molecular Simulation.
Predictive model for surface accuracy in ultra-high precision single point diamond machining of monocrystalline silicon using RSM and MD by Lukman N. Abdulkadir, Khaled Abou-El-Hossein, Abubakar I. Jumare, Muhammad M. Liman, Peter B. Odedeyi Abstract: Silicon has enjoyed extensive usage in electronic devices, solar cells and infrared (IR) optics because of its high transmittance at 1.2 to 6.0 Keywords: Surface roughness; response surface methodology; Box Behnken; molecular dynamics; subsurface damage.
The wear behaviors of G20CrNi2MoA carburized steel under different temperature by Songwen Zeng, Dongsheng Qian, Feng Wang Abstract: The wear behaviors of G20CrNi2MoA carburized steel under different temperature was investigated in this work. The microstructure and morphology of the worn surface and cross section of the specimen were characterized by scanning electron microscope (SEM). It is found that the average friction coefficient increases from 0.464 to 0.563 and the wear rate increases from 3.0 Keywords: Carburized steel; Wear behaviors; Wear rate; Wear mechanism; carbides.
Fuzzy logic approach for modelling the formation kinetics of Fe2B layer by Bendaoud MEBAREK, Mourad KEDDAM Abstract: In this article, a method for the modelling and simulation of a thermochemical boronizing process was proposed. This diffusion model using the artificial intelligence technique represented by the fuzzy logic (FL) approach is mainly based on a number of assumptions and kinetic data.
To demonstrate the validity of our calculations, we compared the FL simulation results with experimental data from the boronizing treatment of XC38 steel in molten salts containing borax. The comparison of the results derived from the fuzzy logic model with those obtained experimentally allowed us to verify the validity of the model that yields very interesting results. Therefore, this approach can be considered as a modelling tool when parameters and data used by classic mathematical models are not available or difficult to obtain. The error obtained using the FL model is nearly to 1.2%. This relatively simplistic approach is a useful and a predictive tool for the boronizing process.
Keywords: Boronizing; Fe2B; Model; Simulation; Fuzzy Logic.
The Effect of Combined Electrical and Thermal Cyclic Loading on the Mechanical Behavior of HfO2 Nanofilm. A Molecular Dynamics Study by Md Kayser, Shaikh Ferdoys, Ashfaq Adnan Abstract: We present an atomistic computational study of electric field and thermal effects on the mechanical behavior of memristor material HfO2. Memristor materials are used for neuromorphic computation which promises to decrease energy consumption and improve the efficiency of important computational tasks, such as perception and decision making. In our study, first, the atomistic model of HfO2 is built on a monoclinic lattice structure. Then, tensile tests have been carried out to study its mechanical behavior. Since the material has non-symmetric crystal structure, we observe varied tensile properties along the x, y and z directions. In addition, the effects of electrical field on mechanical behavior are studied by varying the electrical field intensity from 0 to 0.3 v/ Keywords: Memristor; Hafnium Dioxide (HfO2); Molecular Dynamics; Electric Field; Mechanical Properties; Neuromorphic Computation.