Molecular Dynamics Simulation of Compressive Mechanical Behavior of Nanocrystalline Fe

2005 ◽  
Vol 475-479 ◽  
pp. 3291-3294
Author(s):  
Shi Fang Xiao ◽  
Yu Hu Wang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Deformation Process ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Deformation Region ◽  
Embedded Atom ◽  
Boundary Atom ◽  
Strain Strengthening

The uniaxial compressive mechanical properties of nanocrystalline Fe are simulated with a molecular dynamics technique and the analytical embedded-atom method. An asymmetrical mechanical phenomenon between tensile and compressive process is found, and the yield stress and flow stress in compression are higher than those in tension simulations. The compressive deformation process can be described as three characteristic regions: quasi-elastic deformation, plastic flowing deformation, and strain strengthening. During the plastic flowing deformation region, the material shows very good compressive ductibility. The plastic deformation is mainly dominated by the grain boundary atom slide.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

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.

Non-Equilibrium Molecular Dynamics Simulation of the Rapid Solidification of Metals

1989 ◽  
Vol 159 ◽  
Author(s):  
Cliff F. Richardson ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Picosecond Laser ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Non Equilibrium Molecular Dynamics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Non Equilibrium

ABSTRACTThe ultra-rapid melting and subsequent resolidification of Embedded Atom Method models of the fcc metals copper and gold are followed using a Non-Equilibrium Molecular Dynamics computer simulation method. Results for the resolidification of an exposed (100) face of copper at room temperature are in good agreement with recent experiments using a picosecond laser. At T = 0.5 Tm, the morphology of the solid/liquid interface is shown to be similar to a Lennard-Jones model. The morphology of the crystal-vapor interface at 92% of Tm shows a significant disordering of the topmost layers. Difficulties with the EAM model for gold are observed. Comparison of the Baskes et al. and Oh and Johnson embedding functions are discussed.

The Behavior of Copper Nanoparticle Chain Aggregates Under Strain – A Molecular Dynamics Approach

2003 ◽  
Vol 778 ◽  
Author(s):  
Adamos S. Dalis ◽  
Sheldon K. Friedlander
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Embedded Atom Method ◽  
Sintering Process ◽  
Nano Composite ◽  
Embedded Atom ◽  
Reinforcing Fillers ◽  
Nanoparticle Aggregates ◽  
Chain Aggregates ◽  
Interface Sliding

AbstractNanoparticle chain aggregates (NCA) serve as reinforcing fillers that are combined with molecular polymers to produce nano-composite materials, e.g. carbon black in rubber. The reinforcing mechanism due to the incorporation of nanoparticle aggregates is not well understood. Molecular dynamics (MD) computer simulations are employed to investigate the behavior of nanoparticle chain aggregates under strain. The interaction potential used is that of Cu obtained with the embedded atom method (EAM). Three single-crystal Cu nanoparticles are placed in contact in two different configurations (linear and kinked) and the structures are initially relaxed with MD steps for 300 ps. We observe plastic deformation during the sintering process for very small particles (∼2.5 nm in diameter) at temperatures as low as 300 K. The relaxed configurations are then strained to the breaking point at strain rates in the order of 1 m/s. We identify mechanisms of strain accommodation that lead to nanoparticle plastic deformation and eventually fracture. The linear and the kinked configurations break at strains of 0.263 and 0.344 respectively, while the maximum stress is close to 4 GPa (strain rate: 0.625 m/s). Both structures fail at the low-angle grain boundaries developed during the sintering process, while the higher strain for fracture for the kinked configuration is associated with interface sliding not observed in the linear case.

INFLUENCE OF PRESSURE AND ATOMIC CONCENTRATION ON STRUCTURE AND MECHANICAL PROPERTIES OF CuNi ALLOY BY MOLECULAR DYNAMICS SIMULATION

2020 ◽  
Vol 65 (6) ◽  
pp. 54-60
Author(s):  
Thao Nguyen Thi ◽  
Hang Trinh Thi Thu
Keyword(s):  
Mechanical Properties ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Face Centered Cubic ◽  
Atomic Concentration ◽  
Common Neighbor ◽  
Hexagonal Close Packed ◽  
Embedded Atom ◽  
The Common ◽  
Face Centered

The structure and mechanical properties of Cu80Ni20 and Cu50Ni50 alloys with the size of 4000 atoms have been investigated using molecular dynamic (MD) simulation. The interactions between atoms of the system were calculated by the Sutton-Chen type of embedded atom method. Using a cooling rate of 0.01 K\ps, we find that both Ni and Cu atoms are crystallized into face centered cubic (fcc) and the hexagonal close packed (hcp) phases when the sample was cooled down to 300 K. The atomic concentration of CuNi alloy samples have a different effect on this crystallization. The transformation to the crystalline phase is analyzed through the Common Neighbor Analysis (CNA) methods. Furthermore, we focus on the dependence of the mechanical properties of CuNi alloy on pressure and atomic concentration

Atomistic Study of the Mechanical Properties of One-Dimensional Nanomaterials

2005 ◽  
Vol 901 ◽  
Author(s):  
Kazuhito Shintani ◽  
Shunji Kameoka ◽  
Shuhei Sato ◽  
Yusuke Kometani
Keyword(s):  
Mechanical Properties ◽  
Cross Sections ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
One Dimensional ◽  
Embedded Atom ◽  
Young’S Moduli ◽  
Modified Embedded Atom Method ◽  
Au Nanowires ◽  
Atomistic Study

AbstractThe mechanical properties of Au nanowires under a uniaxial load are investigated by molecular-dynamics simulation. The modified embedded-atom method (MEAM) potential is employed to calculate the interactions between Au atoms. Ten kinds of model nanowires with different cross-sections and axis directions are prepaired. The structural dependence and size effect of the Young’s moduli of Au nanowires are discussed.

Calculation of Material Properties Using Molecular Dynamics Simulation

2007 ◽  
Author(s):  
Y. H. Park ◽  
J. Tang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Material Properties ◽  
Morse Potential ◽  
Formation Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Dynamics Method

This paper describes the calculation of material properties of copper (Cu) using the molecular dynamics method. Vacancy formation energy, bulk modulus, surface energy and melting point are calculated using different potentials such as the Morse potential and Embedded Atom Method (EAM). Results obtained from different potentials are discussed and compared with experimental results.

Molecular Dynamics Simulation of Liquid Cu-Ni Alloy Using Embedded Atom Method

2013 ◽  
Vol 643 ◽  
pp. 116-119
Author(s):  
Teng Fang ◽  
Li Wang ◽  
Yu Qi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Mixing Enthalpy ◽  
Embedded Atom Method ◽  
Liquid Density ◽  
Embedded Atom ◽  
Ni Alloy ◽  
Thermodynamics And Dynamics ◽  
Calculated Liquid

Molecular dynamics simulation has been performed to explore the thermodynamics and dynamics properties of liquid Cu-Ni alloy based upon developed embedded atom methods (EAM), namely due to G. Bonny. The calculated liquid density shows that the potential underestimates the measured atomic density for Ni-rich composition. The calculated mixing enthalpy predicts the potential underestimates the mixing enthalpy when the concentration of Ni is increased beyond roughly 30 at. %. We make a conclusion from the fact that the G. Bonny’s model is not full perfect in describing the density and mixing enthalpy of Cu-Ni melts at the Ni-rich composition.

Molecular dynamics simulation of surface morphology during homoepitaxial growth of Copper

2019 ◽  
Vol 87 (3) ◽  
pp. 31301 ◽  
Author(s):  
Hicham El Azrak ◽  
Abdessamad Hassani ◽  
Abdelhadi Makan ◽  
Fouad Eddiai ◽  
Khalid Sbiaai ◽  
...  
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Surface Roughness ◽  
Surface Morphology ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Homoepitaxial Growth ◽  
Embedded Atom ◽  
Rough Surface Morphology

In this paper, molecular dynamics (MD) simulation of surface morphology during homoepitaxial growth of Copper was investigated. For this purpose, simulations of Cu deposition on the Cu(111) substrate with an incidence energy of 0.06 eV at 300K were performed using the embedded-atom method (EAM). The grown thin film on Cu(111) reveled a rough surface morphology. During deposition, the important fraction of atoms intended for the upper layers undergone a rising rate of about 40% starting from the 2nd period and continued to increase until 65%, while the lower level reached a permanent rate of only 25% by the 4th period. Otherwise, except at the first layer level, the lower layers are incomplete. This void in the lower layers has favored the growth of the upper layers until a rate of 143% and has accelerated their time appearance. Th incidence energy has favored the filling of lower layers by reducing this surface roughness. However, the temperature effect needs more relaxation time to fill the lower layers.

Glass Formation and Structural Study of Ti50Cu50 Alloy by Molecular Dynamics

2010 ◽  
Vol 638-642 ◽  
pp. 1665-1670 ◽  
Author(s):  
Jian Jun Pang ◽  
Ming Jen Tan ◽  
Anders W.E. Jarfors ◽  
P.D. Chuang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Metallic Glasses ◽  
Voronoi Tessellation ◽  
Supercooled Liquid ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Atomic Configuration ◽  
Glass Forming ◽  
Embedded Atom

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.

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