SHAPE DEPENDENCE OF THE PREMELTING OF NANOWIRE: A MOLECULAR DYNAMICS STUDY

2012 ◽  
Vol 26 (06) ◽  
pp. 1250022 ◽  
Author(s):  
XIYUAN YANG ◽  
GUANGXI TANG

Molecular dynamics (MD) and modified analytical embedded atom method (MAEAM) are used to study the effect of the cross-sectional shape on the nanowire (NW) premelting. The results indicate that the premelting phenomenon occurs far below the melting point. The temperature dependence of mean square displacement (MSD) shows that the shape effect on the premelting phenomenon is obvious. Based on the detailed analysis of the atomic configuration, the premelting activation energy (PAE), and the shape factor, we have further found that the cross-sectional shape has an important effect on the premelting mechanism of the NW.

2010 ◽  
Vol 638-642 ◽  
pp. 1665-1670 ◽  
Author(s):  
Jian Jun Pang ◽  
Ming Jen Tan ◽  
Anders W.E. Jarfors ◽  
P.D. Chuang

Ti-based metallic glasses (MGs) due to their relative low densities exhibit ultrahigh specific characteristics. In this article the glass-forming behavior and atomic structure of Ti50Cu50 MG were investigated through molecular dynamics simulation (MDS) using the general embedded-atom method (GEAM) potential. As observed experimentally, simulated Ti50Cu50 alloy undergoes three states on quenching: (i) equilibrium liquid; (ii) supercooled liquid and (iii) glassy solid. The atomic configuration of the glass was analysed based on the radial distribution function (RDF) and Voronoi tessellation (VT). It was found that there exist a variety of polyhedral units in Ti50Cu50 MG, where distorted icosohedral and bcc clusters are dominant.


2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ravi Kiran Siripurapu ◽  
Barbara Szpunar ◽  
Jerzy A. Szpunar

Molecular dynamics approach is used to simulate hydrogen (H) diffusion in zirconium. Zirconium alloys are used in fuel channels of many nuclear reactors. Previously developed embedded atom method (EAM) and modified embedded atom method (MEAM) are tested and a good agreement with experimental data for lattice parameters, cohesive energy, and mechanical properties is obtained. Both EAM and MEAM are used to calculate hydrogen diffusion in zirconium. At higher temperatures and in the presence of hydrogen, MEAM calculation predicts an unstable zirconium structure and low diffusion coefficients. Mean square displacement (MSD) of hydrogen in bulk zirconium is calculated at a temperature range of 500–1200 K with diffusion coefficient at 500 K equals 1.92 * 10−7 cm2/sec and at 1200 K has a value 1.47 * 10−4 cm2/sec. Activation energy of hydrogen diffusion calculated using Arrhenius plot was found to be 11.3 kcal/mol which is in agreement with published experimental results. Hydrogen diffusion is the highest along basal planes of hexagonal close packed zirconium.


Author(s):  
J.-F. Revol ◽  
Y. Van Daele ◽  
F. Gaill

The only form of cellulose which could unequivocally be ascribed to the animal kingdom is the tunicin that occurs in the tests of the tunicates. Recently, high-resolution solid-state l3C NMR revealed that tunicin belongs to the Iβ form of cellulose as opposed to the Iα form found in Valonia and bacterial celluloses. The high perfection of the tunicin crystallites led us to study its crosssectional shape and to compare it with the shape of those in Valonia ventricosa (V.v.), the goal being to relate the cross-section of cellulose crystallites with the two allomorphs Iα and Iβ.In the present work the source of tunicin was the test of the ascidian Halocvnthia papillosa (H.p.). Diffraction contrast imaging in the bright field mode was applied on ultrathin sections of the V.v. cell wall and H.p. test with cellulose crystallites perpendicular to the plane of the sections. The electron microscope, a Philips 400T, was operated at 120 kV in a low intensity beam condition.


1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.


2019 ◽  
Vol 7 (4) ◽  
pp. 5-8
Author(s):  
Linar Sabitov ◽  
Ilnar Baderddinov ◽  
Anton Chepurnenko

The article considers the problem of optimizing the geometric parameters of the cross section of the belts of a trihedral lattice support in the shape of a pentagon. The axial moment of inertia is taken as the objective function. Relations are found between the dimensions of the pentagonal cross section at which the objective function takes the maximum value. We introduce restrictions on the constancy of the consumption of material, as well as the condition of equal stability. The solution is performed using nonlinear optimization methods in the Matlab environment.


2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Easir Arafat Papon ◽  
Anwarul Haque ◽  
Muhammad Ali Rob Sharif

Purpose This paper aims to develop a numerical model of bead spreading architecture of a viscous polymer in fused filament fabrication (FFF) process with different nozzle geometry. This paper also focuses on the manufacturing feasibility of the nozzles and 3D printing of the molten beads using the developed nozzles. Design/methodology/approach The flow of a highly viscous polymer from a nozzle, the melt expansion in free space and the deposition of the melt on a moving platform are captured using the FLUENT volume of fluid (VOF) method based computational fluid dynamics code. The free surface motion of the material is captured in VOF, which is governed by the hydrodynamics of the two-phase flow. The phases involved in the numerical model are liquid polymer and air. A laminar, non-Newtonian and non-isothermal flow is assumed. Under such assumptions, the spreading characteristic of the polymer is simulated with different nozzle-exit geometries. The governing equations are solved on a regular stationary grid following a transient algorithm, where the boundary between the polymer and the air is tracked by piecewise linear interface construction (PLIC) to reconstruct the free surface. The prototype nozzles were also manufactured, and the deposition of the molten beads on a flatbed was performed using a commercial 3D printer. The deposited bead cross-sections were examined through optical microscopic examination, and the cross-sectional profiles were compared with those obtained in the numerical simulations. Findings The numerical model successfully predicted the spreading characteristics and the cross-sectional shape of the extruded bead. The cross-sectional shape of the bead varied from elliptical (with circular nozzle) to trapezoidal (with square and star nozzles) where the top and bottom surfaces are significantly flattened (which is desirable to reduce the void spaces in the cross-section). The numerical model yielded a good approximation of the bead cross-section, capturing most of the geometric features of the bead with a reasonable qualitative agreement compared to the experiment. The quantitative comparison of the cross-sectional profiles against experimental observation also indicated a favorable agreement. The significant improvement observed in the bead cross-section with the square and star nozzles is the flattening of the surfaces. Originality/value The developed numerical algorithm attempts to address the fundamental challenge of voids and bonding in the FFF process. It presents a new approach to increase the inter-bead bonding and reduce the inter-bead voids in 3D printing of polymers by modifying the bead cross-sectional shape through the modification of nozzle exit-geometry. The change in bead cross-sectional shape from elliptical (circular) to trapezoidal (square and star) cross-section is supposed to increase the contact surface area and inter-bead bonding while in contact with adjacent beads.


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