Mechanical properties of Cu50Zr50 amorphous/B2-CuZr crystalline composites studied by molecular dynamic method

2021 ◽  
Vol 568 ◽  
pp. 120942
Author(s):  
X.Y. Wang ◽  
S.D. Feng ◽  
L. Qi ◽  
W. Gao ◽  
S.L. Zhang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamic ◽  
Molecular Dynamic Method ◽  
Dynamic Method

scholarly journals Molecular dynamic simulation of performance of modified BAMO/AMMO copolymers and their effects on mechanical properties of energetic materials

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Ke Wang ◽  
Huan Li ◽  
Jun-qiang Li ◽  
Hui-xiang Xu ◽  
Chao Zhang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Diffusion Coefficient ◽  
Glass Transition ◽  
Molecular Dynamic ◽  
Energetic Materials ◽  
Molecular Dynamic Method ◽  
Dynamic Method ◽  
Mechanical Performance ◽  
Amino Group ◽  
Glass Transition Temperatures

Abstract Based on molecular dynamic method, densities, mechanical behavior and mechanical performance of P(BAMO/ AMMO) (Polymer 1) and two novel modified P(BAMO/AMMO) (Polymer 2: containing amino group, Polymer 3: containing nitro group), and their effects on mechanical properties of four energetic materials are investigated, the main results are as follow: Polymer 2 (1.235 g/cm3, 240 ± 5 K) and Polymer 3: 1.281 g/cm3, 181 ± 3 K) possess higher densities and lower glass transition temperatures than Polymer 1 (1.229 g/cm3, 247 ± 4 K). The modification makes Polymer 1 difficult to expand, improves its mechanical properties, but has few effect on its diffusion coefficient at same temperature and state. In addition, three binders are compatible with TNT, HMX and CL-20, and may react with DNTF. All polymers particularly improve rigidity of four energetic materials, and enhance their ductility except Polymer 2 on TNT. The ability of Polymer 2 and Polymer 3 improving rigidity (except Polymer 3 on HMX) and ductility of TNT and HMX is inferior to that of Polymer 1, but it is contrary for CL-20 and DNTF (except Polymer 2 on rigidity of DNTF). Moreover, Polymer 2-based interfacial crystals exhibit higher rigidity than Polymer 3-based interfacial crystals.

A Molecular Dynamic Study on the Equation of State for Argon Fluid at Temperatures Near its Critical Point

2014 ◽  
Vol 543-547 ◽  
pp. 3959-3962
Author(s):  
Xiao Bin Lv ◽  
Xiao Feng Yang
Keyword(s):  
Equation Of State ◽  
Molecular Dynamic ◽  
Cluster Expansion ◽  
Simple Form ◽  
Empirical Formula ◽  
Molecular Dynamic Method ◽  
Dynamic Method ◽  
The Third ◽  
Ideal Gases ◽  
Expansion Technique

In this paper, we have developed an empirical formula describing the equation of state of argon fluid using cluster expansion technique and commonly used force parameters. To test the reliability of the formula, we have further simulated the equation of state for argon at corresponding states employing molecular dynamic method. The comparisons have shown that the empirical formula gives much better prediction than that from the simple form equation of ideal gases and the inclusion of the third virial terms in expansions is prominently important.

Interaction of Dislocations at Interfaces in Multilayered Materials

2016 ◽  
Vol 258 ◽  
pp. 102-105
Author(s):  
Hideo Koguchi ◽  
Yusuke Tanaka
Keyword(s):  
Boundary Condition ◽  
Surface Tension ◽  
Molecular Dynamic ◽  
Continuum Mechanics ◽  
Misfit Dislocation ◽  
Molecular Dynamic Method ◽  
Dynamic Method ◽  
Substrate Interface ◽  
Interface Elasticity ◽  
Multilayered Materials

The authors construct a bridge between a microscale view and a nanoscale one in continuum mechanics. When the size of structure reduces to nanolevel, the ratio of surface to volume increases. Then, the surface stresses, which like to surface tension in fluid, influence on bulk stresses. In the present paper, the authors analyze a problem that anisotropic nanothin layers are deposited on a half substrate. Interface stresses and interface elasticity are taken into account for the boundary condition for each layer. Furthermore, misfit dislocation networks which generate from a mismatch of lattice parameters in crystals composing multilayers exist at each interface. A complicated interaction between misfit dislocation networks located at different interfaces will be demonstrated, and the results in the theory will be compared with those in a molecular dynamic method using a generalized embedded atomic potential.

Deformation and Stress Analysis of the Fullerene by Super Element

2011 ◽  
Author(s):  
Masoud Nasiri Sarvi ◽  
M. T. Ahmadian ◽  
Ahmad Barari
Keyword(s):  
Mechanical Properties ◽  
Natural Frequency ◽  
Molecular Dynamic Method ◽  
Dynamic Method ◽  
Ball Bearing ◽  
Experimental Methods ◽  
Concentrated Load ◽  
Nano Structures ◽  
Cancerous Cells ◽  
Surface Node

Accurate prediction of static and dynamic response of nano structures is one of the important interests of scientists in the last decade. Nano bearing as an important part of nano machines has been extensively implemented in recognizing and disassembling cancerous cells and building molecular support structures for strengthening bones. For this reason, Molecular Dynamic Method and some experimental methods are implemented in this area. As nano ball bearing is one of the most important components of nano machines, a large number of studies are concentrated to analyze it statically and dynamically. In this paper, a Fullerene is simulated by a spherical super element whose stress, deformation and natural frequency are calculated. The Fullerene is considered to be the C60 which is properly similar with a 66 surface-node spherical super element. In this study the mechanical properties of the fullerene and boundary conditions of the nano ball bearing under loading are introduced and stress and natural frequency of a fullerene under concentrated load is presented with two different strategies, super element and conventional elements. Compatible findings of these two methods validate and confirm the results. Findings indicate that applying 1 super element for the simulation of the fullerene leads to same results as implementing 154764 conventional elements.

Study of the Formation and Break of Lubricant Bridge in the Head Disk Interface Using Molecular Dynamic Method

2016 ◽  
Author(s):  
Xiangyu Dai ◽  
Xiao Lei ◽  
Hui Li
Keyword(s):  
Molecular Dynamic ◽  
Md Simulation ◽  
Molecular Dynamic Method ◽  
Dynamic Method ◽  
Rapid Heating ◽  
Three Dimensional ◽  
Simulation Method ◽  
Disk Interface ◽  
Helium Atoms ◽  
Heating And Cooling

Nowadays, heat assisted magnetic recording (HAMR) technology has been proposed to reach higher storage density. In this paper, the molecular dynamic (MD) simulation method is used to investigate the damage and recovery of the lubricant perfluoropolyethers (PFPE) layer under rapid heating and cooling in HAMR. Full-atom model for three-dimensional slider-lubricants-disk substrate system are built. The lubricant adheres to the diamond like carbon (DLC) substrate, and the space between slider and lubricant is filled with helium atoms. The results show that with higher heating speed, the PFPE will be easier to evaporate and form lubricant bridge. In addition, the thickness and stability of the lubricant bridge are significantly affected by the heating speed and the rotation speed of disk.

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