Formation of Zr66.7Al11.1Ni22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model

2008 ◽  
Vol 16 (6) ◽  
pp. 819-826 ◽  
Author(s):  
A. Takeuchi ◽  
Y. Yokoyama ◽  
H. Kato ◽  
K. Yubuta ◽  
A. Inoue
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Plastic Crystal ◽  
Crystal Model ◽  
Dynamics Simulations

Local Atomic Arrangements of Pd-Based Bulk Metallic Glasses of the Metal-Metalloid Type Demonstrated by Molecular Dynamics Simulations

2010 ◽  
Vol 654-656 ◽  
pp. 1038-1041
Author(s):  
Akira Takeuchi ◽  
Akihisa Inoue
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glasses ◽  
Md Simulations ◽  
Glass Forming Ability ◽  
Plastic Crystal ◽  
Glass Forming ◽  
Universal Feature ◽  
Crystal Model ◽  
Packed Structure ◽  
Dynamics Simulations

Molecular dynamics (MD) simulations based on a plastic crystal model (PCM) were performed for a Pd0.4Ni0.4P0.2 alloy in Metal-Metalloid (M-MLD) type of bulk metallic glass (BMG). Two kinds of clusters of cubeoctahedron capped with four half-octahedra and trigonal prism were used as initial atomic arrangements of the Pd0.4Ni0.4P0.2 alloy. Random rotations of clusters around their centers of gravity and subsequent structural relaxation vitrified the alloy. The high glass-forming ability of the Pd0.4Ni0.4P0.2 alloy is due to the critically-percolated, cluster-packed structure that is a universal feature for both M-MLD and M-M types of BMGs.

Phase-Field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations

JOM ◽  
2014 ◽  
Vol 66 (3) ◽  
pp. 429-436 ◽  
Author(s):  
Ebrahim Asadi ◽  
Mohsen Asle Zaeem ◽  
Michael I. Baskes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phase Field ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Phase Field Crystal

Molecular Dynamics Simulations Based on Plastic Crystal Model with Introducing United Atom Scheme Demonstrated for Zr2Ni Metallic Glass

2012 ◽  
Vol 706-709 ◽  
pp. 1337-1342
Author(s):  
Akira Takeuchi ◽  
Akihisa Inoue
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Simulation Method ◽  
Embedded Atom Method ◽  
Plastic Crystal ◽  
Embedded Atom ◽  
Ni Alloy ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential

Molecular dynamics (MD) simulations were performed for a Zr2Ni alloy by referring to crystallographic features of a metastable Zr2Ni phase. Simulation method was identical to our previous studies named plastic crystal model (PCM), which includes crystallographic operations for an intermetallic compound in terms of the random rotations of hypothetical clusters around their center of gravity and subsequent annealing at a low temperature. On the basis of MD-PCM, the present study considers an additional refinement named united atom scheme (UAS) on the motions of atoms in the hypothetical clusters. In MD-PCM-UAS, Dreiding potential was assigned for atomic bonds in a cluster whereas Generalized Embedded Atom Method potential for the other atomic pairs. The simulation results by MD-PCM-UAS yield a liquid-like structure. However, annealing did not cause subsequent structural relaxation, which differs from the results by MD-PCM and conventional MD simulations. Further simulations based on MD-PCM-UAS were performed for a nanostructure comprising clusters and glue atoms, leading to the best fit with the experimental data.

scholarly journals Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride

2018 ◽  
Vol 20 (38) ◽  
pp. 24602-24612 ◽  
Author(s):  
Haikuan Dong ◽  
Petri Hirvonen ◽  
Zheyong Fan ◽  
Tapio Ala-Nissila
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Phase Field ◽  
Large Scale ◽  
Hexagonal Boron Nitride ◽  
Single Layer ◽  
Crystal Model ◽  
Dynamics Simulations

Unusual thermal transport in polycrystalline h-BN prepared by phase field crystal model is revealed by large-scale molecular dynamics simulations.

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