Simulation of Dynamics of Liquid-Glass Transition

1995 ◽  
Vol 407 ◽  
Author(s):  
Y. Kogure ◽  
K. Kunitomi ◽  
Y. Nakamura ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Liquid Glass ◽  
Embedded Atom Method ◽  
Liquid Sample ◽  
Glass State ◽  
Embedded Atom ◽  
Embedded Atom Method Potential ◽  
Dynamics Method ◽  
Second Peak

ABSTRACTGlass transition of of copper is simulated by the molecular dynamics method. Embedded atom method potential is used. The glass state was produced by quenching the liquid sample, which was produced by melting a crystal. The split second peak in RDF was observed in the glass state.

MD Simulation of Dislocation Dynamics in Copper Nanoparticles

2009 ◽  
Vol 1224 ◽  
Author(s):  
Yoshiaki Kogure ◽  
Toshio Kogugi ◽  
Tadatoshi Nozaki ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Md Simulation ◽  
Dislocation Dynamics ◽  
Embedded Atom Method ◽  
Dislocation Configuration ◽  
Embedded Atom ◽  
Model Crystal ◽  
Embedded Atom Method Potential ◽  
Dynamics Method

AbstractAtomistic configuration and motion of dislocation have been simulated by means of molecular dynamics method. The embedded atom method potential for copper is adopted in the simulation. Model crystal is a rectangular solid containing about 140,000 atoms. An edge dislocation is introduced along [112] direction near the center of model crystal, and the system is relaxed. After the dislocation configuration is stabilized, a shear stress is applied and released. Wavy motion of dislocation is developed on the Peierls valleys when the free boundary condition is adopted. Motion of pinned dislocation is also simulated.

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

2018 ◽  
Vol 32 (11) ◽  
pp. 1850133
Author(s):  
J. H. Xia ◽  
Xue-Mei Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Correction Function ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Analysis Technique ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential ◽  
Pair Analysis

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co[Formula: see text]Ni[Formula: see text] cluster becomes a core–shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co[Formula: see text]Ni[Formula: see text] crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

scholarly journals Effect of substrate temperature on quality of copper film catalyst substrate: A Molecular Dynamics Study

2017 ◽  
Vol 2 (2) ◽  
pp. 183 ◽  
Author(s):  
Rinaldo Marimpul
Keyword(s):  
Molecular Dynamics ◽  
Substrate Temperature ◽  
Film Growth ◽  
Copper Film ◽  
Deposition Process ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

Copper film growth using thermal evaporation methods was studied using molecular dynamics simulations. The AlSiMgCuFe modified embedded atom method potential was used to describe interaction of Cu-Cu, Si-Si and Cu-Si atoms. Our results showed that the variations of substrate temperature affected crystal structure composition and surface roughness of the produced copper film catalyst substrate. In this study, we observed intermixing phenomenon after deposition process. The increasing of substrate temperature affected the increasing of the total silicon atoms had diffusion into copper film.

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.

Simulation of Mechanical Response in Nanoparticles

2012 ◽  
Vol 184 ◽  
pp. 301-306 ◽  
Author(s):  
Yoshiaki Kogure ◽  
T. Kosugi ◽  
T. Nozaki
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Response ◽  
The Other ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Spherical Surfaces ◽  
Two Samples ◽  
Amorphous Structures ◽  
Embedded Atom Method Potential

Morphology and mechanical resonse of copper nanoparticles with defects have been simulated by means of molecular dynamics simulation. The embedded atom method potential for copper was used to express the interaction of atoms. Four types of model samples were prepared and about 37,000 atoms were contained in each sample. Two of them are cubic shape with {100} surfaces, in which vacancies or interstitials are introduced. The other two samples are once melted and solidified particles with nearly spherical surfaces. The atomic structure is controlled by cooling rate, and crystalline and amorphous structures are realized. Shear and tetragonal strains are applied to the samples and stress-strain relations for the samples are derived. Mechanical damping and internal friction were evaluated from the free decaying oscillations by releasing static strains.

Molecular-Dynamics Study of the Mechanical Properties of Metallic Nanowires

2002 ◽  
Vol 739 ◽  
Author(s):  
T. Nakajima ◽  
K. Shintani
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strain ◽  
Uniaxial Extension ◽  
Embedded Atom Method ◽  
Metallic Nanowires ◽  
Embedded Atom ◽  
Method Of Molecular Dynamics ◽  
Embedded Atom Method Potential ◽  
Thinning Process

ABSTRACTThe method of molecular-dynamics is employed to simulate and investigate the deformation of metallic nanowires under tensile strain. The interactions between metallic atoms are calculated by using the embedded-atom method potential. A model nanowire is preliminarily equilibrated at a specified temperature. Then, the uniform uniaxial extension of the nanowire is performed. The thinning process of a metallic nanowire is observed in the sequential snapshots of its morphological change.

scholarly journals Evaluation of interface toughness of bi-material Ni/Al by molecular dynamics method

2021 ◽  
Vol 3 (4) ◽  
pp. first
Author(s):  
Tran The Quang ◽  
Vuong Van Thanh ◽  
Do Van Truong
Keyword(s):  
Molecular Dynamics ◽  
Fracture Strength ◽  
Tensile Strain ◽  
Embedded Atom Method ◽  
Strain Rates ◽  
Interface Toughness ◽  
Embedded Atom ◽  
Submicron Scale ◽  
Microelectronics Industry ◽  
Dynamics Method

Bi-materials in submicron scale have been widely used in many industries, especially in the microelectronics industry. Due to the different deformation between the two material layers, damage usually occurs on the surface between the two material layers. In this paper, the Molecular dynamics (MD) method is used to investigate the mechanical properties of bi-material Ni/Al under the tensile strain. The examined Ni/Al structure has dimensions of 10.90 nm x 5.27 nm x 4.22 nm/10.93 nm x 5.26 nm x 4.21 nm, with strain rates of 1.83x108s-1, 5.48x108s-1, 1.83x109s-1 and 5.48x109s-1, respectively. The interactions between the atoms in the system are described by the EAM (Embedded Atom Method). The calculated results show that Young's modulus of bi-material Ni/Al does not change under the various strain rates, while the fracture strength of Ni/Al increases with increasing of the strain rates. In addition, the effects of load position and temperature on the fracture strength of Ni/Al are also investigated. With the strain rate of 1.83x108 s-1, the fracture strength of Ni/Al at 100oK and 700oK is 6.6 GPa and 4.3 GPa, respectively. The obtained results of the study are helpful in the design and fabrication of devices based on the bi-material Ni/Al.  

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