scholarly journals Crystallization of FCC and BCC Liquid Metals Studied by Molecular Dynamics Simulation

Metals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1532
Author(s):  
Dmitri V. Louzguine-Luzgin ◽  
Andrey I. Bazlov
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Liquid Metals ◽  
Crystal Nucleation ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Common Neighbor ◽  
Embedded Atom ◽  
Structure Observation ◽  
Embedded Atom Method Potential

The atomic structure variations on cooling, vitrification and crystallization processes in liquid metals face centered cubic (FCC) Cu are simulated in the present work in comparison with body centered cubic (BCC) Fe. The process is done on continuous cooling and isothermal annealing using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. The structural changes are monitored with direct structure observation in the simulation cells containing from about 100 k to 1 M atoms. The crystallization process is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. A common-neighbor cluster analysis is performed. The results of thermodynamic calculations on estimating the energy barrier for crystal nucleation and a critical nucleus size are compared with those obtained from simulation. The differences in crystallization of an FCC and a BCC metal are discussed.

Molecular Dynamics Simulation of the Solidification of Liquid Nickel Nanowires

2007 ◽  
Vol 121-123 ◽  
pp. 1053-1056
Author(s):  
Guo Rong Zhong ◽  
Qiu Ming Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Liquid Nickel ◽  
Cooling Rates ◽  
Final Structure ◽  
Embedded Atom ◽  
Nickel Nanowires ◽  
Face Centered

Molecular dynamics simulation of the solidification behavior of liquid nickel nanowires has been carried out based on the embedded atom potential with different cooling rates. The nanowires constructed with a face-centered cubic structure and a one-dimensional (1D) periodical boundary condition along the wire axis direction. It is found that the final structure of Ni nanowires strongly depend on the cooling rates during solidification from liquid. With decreasing cooling rates the final structure of the nanowires varies from amorphous to crystalline via helical multi-shelled structure.

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

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.

scholarly journals Molecular dynamics simulation of the solidification of AlCoCuFeNi high–entropy alloy nanowire

2019 ◽  
Vol 27 (2) ◽  
pp. 61-64
Author(s):  
O. I. Kushnerov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
High Entropy Alloy ◽  
Solidification Behavior ◽  
Common Neighbor ◽  
High Entropy ◽  
Embedded Atom ◽  
Rate Of Cooling ◽  
Atom Potential

Molecular dynamics simulation of the solidification behavior of AlCoCuFeNi nanowire was carried out basing on the embedded atom potential with different cooling rates (1∙1011 , 1∙1012, and 1∙1013 K/s). To simulate an infinite nanowire, a periodical boundary condition along the nanowire axis direction was applied. The crystallization of the nanowire was characterized by studying the temperature dependence of the potential energy. The adaptive common neighbor analysis (CNA) was performed and the radial distribution function (RDF) was calculated to determine the structure and lattice parameters of phases of the AlCoCuFeNi nanowire. It has been shown that the final structure of investigated nanoparticle changes from amorphous to crystalline with decreasing of the rate of cooling.

Molecular-Dynamics Modelling of the Tensile Deformation of Helical Nanowires

2003 ◽  
Vol 778 ◽  
Author(s):  
K. Shintani ◽  
S. Kameoka
Keyword(s):  
Molecular Dynamics ◽  
Tensile Deformation ◽  
Axial Direction ◽  
Dynamics Simulation ◽  
Single Atom ◽  
Helical Structures ◽  
Embedded Atom ◽  
Atom Chain ◽  
Au Nanowires ◽  
Embedded Atom Method Potential

AbstractDeformations of Au nanowires of helical structures under enforced elongation are addressed by the molecular-dynamics simulation. The embedded-atom method potential is employed for calculating the interaction between Au atoms. Model nanowires of the two kinds of helicities are prepared. Before elongation, a model nanowire is equilibrated at a specified temperature. Then, the Au atoms at one end of the nanowire are translationally moved in the axial direction. The simulation results show that a model nanowire can be elongated to form a single-atom chain of Au atoms under some circumstances.

Molecular-Dynamics Simulation of the Initial Period of Cluster Deposition

2002 ◽  
Vol 749 ◽  
Author(s):  
K. Shintani ◽  
T. Nakajima ◽  
Y. Taniguchi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Initial Period ◽  
Equations Of Motion ◽  
Atomic Layer ◽  
Deposition Process ◽  
Dynamics Simulation ◽  
Soft Landing ◽  
Embedded Atom ◽  
Embedded Atom Method Potential

ABSTRACTThe initial periods of deposition process of metal clusters in the soft-landing regime are investigated by the molecular-dynamics simulation. The embedded-atom method potential is adopted for calculation of the interaction between metallic atoms. The predictor-corrector method for second-order differential equations is employed for integration of the equations of motion. A simulation begins with equilibration of clusters and a substrate at a specified temperature. The lowest atomic layer in the substrate is fixed and the next few atomic layers are set to be velocity-scaling layers during the deposition process. The periodic boundary conditions are imposed in the horizontal directions. A single cluster with no velocity is deposited on the substrate. The simulations are performed at different temperatures of the clusters and substrate and for different sizes of clusters. How the morphological transition of the deposited nanostructures is affected by these parameters is discussed.

scholarly journals Dynamic characterization of Cu–Zr binary bulk metallic glasses: A molecular dynamics study

2017 ◽  
Vol 95 (12) ◽  
pp. 1189-1193
Author(s):  
Muhammad Imran ◽  
Fayyaz Hussain ◽  
Saba Altaf ◽  
Abdul Rehman ◽  
M. Arshad Javid ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glasses ◽  
Compressive Loading ◽  
Bulk Metallic Glasses ◽  
Constant Strain Rate ◽  
Anomalous Behavior ◽  
Dynamics Simulation ◽  
Embedded Atom ◽  
Embedded Atom Method Potential

In the present study, a molecular dynamics simulation employing embedded atom method potential is performed to investigate the formation and characterization of CuZr bulk metallic glasses (BMGs). To elucidate the effect of component concentration of three samples of BMGs including Cu25Zr75, Cu50Zr50, and Cu75Zr25 that are formed by melt quenching. The local structure of BMGs is analyzed by means of radial distribution function and local atomic number density, ρ. The mechanical behavior of three compositions is investigated using uniaxial compressive loading at a constant strain rate. It is revealed from the results that yield strength increases with increasing Cu concentration. Thermal expansion of CuZr BMGs is examined and variation in length and volume is measured. The analysis revealed that Cu25Zr75, and Cu50Zr50 exhibited the typical expansion behavior while Cu75Zr25 showed an anomalous behavior.

scholarly journals Molecular Dynamics Simulation of Cascade Damage in Gold

1996 ◽  
Vol 439 ◽  
Author(s):  
E. Alonso ◽  
M. J. Caturla ◽  
M. Tang ◽  
H. Huang ◽  
T. Diaz de ia Rubia
Keyword(s):  
Molecular Dynamics ◽  
High Pressures ◽  
High Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Energy Cascades ◽  
Modified Embedded Atom Method ◽  
Embedded Atom Method Potential ◽  
Cascade Damage

AbstractHigh-energy cascades have been simulated in gold using molecular dynamics with a modified embedded atom method potential. The results show that both vacancy and interstitial clusters form with high probability as a result of intracascade processes. The formation of clusters has been interpreted in terms of the high pressures generated in the core of the cascade during the early stages. We provide evidence that correlation between interstitial and vacancy clustering exists.

Simulation of Dislocation Relaxation in FCC Metals

2006 ◽  
Vol 978 ◽  
Author(s):  
Yoshiaki Kogure ◽  
Kei Sakieda ◽  
Toshio Kosugi ◽  
Tadatoshi Nozaki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Edge Dislocation ◽  
Dislocation Motion ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Embedded Atom Method Potential

Abstract Motion of edge dislocation in copper crystals is investigated by means of molecular dynamics simulation. The embedded atom method potential was used in the simulation. Configuration and motion of dislocations are graphically demonstrated in 3-dimentional model. Change of mean potential energy during the dislocation motion is also investigated.

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