Accurate melting temperatures for Ne nanoclusters and bulk from an effective two-body potential via molecular dynamics simulations

2014 ◽  
Vol 381 ◽  
pp. 90-94 ◽  
Author(s):  
Mohsen Abbaspour ◽  
Hamed Akbarzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Temperatures ◽  
Dynamics Simulations ◽  
Body Potential

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

2021 ◽  
Author(s):  
Xue-Qi Lv ◽  
Xiong-Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Distribution Function ◽  
Potential Energy ◽  
Density Distribution ◽  
Molecular Dynamics Simulations ◽  
Regional Research ◽  
Melting Temperatures ◽  
Essential Step ◽  
Dynamics Simulations

Abstract The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg-Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg-Al-Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures (T m) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate (v h) over the range of v h≤4.0 K/ps. The distance (d) range in which the interface affects the melting of the slabs is predicted to be (-98.2, 89.9) Å at v h→0, if the interface is put at d=0 and Mg (Al) is located at the left (right) side of the interface. The (T m) of the Mg (Al) slab just near the interface (e.g., d=4.0 Å) is predicted to be 926.8 K (926.6 K) at v h→0, with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals.

Molecular Dynamics Simulations of Low-Energy Ion/Surface Interactions During Vapor Phase Crystal Growth: 10 eV Si Incident on Si(001)2×1

1989 ◽  
Vol 157 ◽  
Author(s):  
M. Kitabatake ◽  
P. Fons ◽  
J. E. Greene
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Unit Cell ◽  
Many Body ◽  
Energy Redistribution ◽  
Surface Unit ◽  
Phase Crystal ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Surface Unit Cell

ABSTRACTMolecular dynamics simulations, utilizing the Tersoff many-body potential, were used to investigate the effects of 10 eV Si atom bombardment of a (001)2×1 terminated Si lattice. The irradiation events were initiated at an array of points in the primitive surface unit cell. Each event was followed to determine kinetic energy redistribution in the lattice as a function of time, projectile and lattice atom trajectories, and the nature, number, and depth of residual defects. Dimer breaking, epitaxial growth, position exchange, and the formation of residual hexagonal and split interstitials were observed. There were no residual vacancies. Impact points leading to each of the above results clustered in distinctly different regions of the surface unit cell. Bulk interstitials were annealed out over time scales corresponding to monolayer deposition during Si MBE.

Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

1990 ◽  
Vol 206 ◽  
Author(s):  
R.C. Mowrey ◽  
D.W. Brenner ◽  
B.I. Dunlap ◽  
J.W. Mintmire ◽  
C.T. White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Center Of Mass ◽  
Potential Energy Function ◽  
Diamond Surface ◽  
Many Body ◽  
Diamond Surfaces ◽  
Gas Phase Dissociation ◽  
Dynamics Simulations ◽  
Body Potential

ABSTRACTWe have performed molecular dynamics simulations using a recently developed empirical many-body potential energy function to study the collision of the C60 isomer buckmin-sterfullerene with a hydrogen-terminated diamond surface. The simulations indicate that the cluster can react with the surface and has a larger probability of gaining atoms from the surface than of losing atoms to the surface. We have investigated the dependence of the reaction probability on the initial center-of-mass translational velocity of the cluster. The structures and energy distributions of the product clusters have been determined. Both inelastically and reactively scattered clusters have large amounts of internal energy which suggests that gas-phase dissociation is likely.

Interfacial Reaction of W/Cu Examined by an n-body Potential through Molecular Dynamics Simulations

2002 ◽  
Vol 41 (Part 1, No. 7A) ◽  
pp. 4503-4508 ◽  
Author(s):  
Ling Ti Kong ◽  
Xin Yu Li ◽  
Wen Sheng Lai ◽  
Jian Bo Liu ◽  
Bai Xin Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interfacial Reaction ◽  
Dynamics Simulations ◽  
Body Potential

Glass-forming region of the Ni–Nb–Ta ternary metal system determined directly from n-body potential through molecular dynamics simulations

2009 ◽  
Vol 24 (5) ◽  
pp. 1815-1819 ◽  
Author(s):  
Y. Dai ◽  
J.H. Li ◽  
X.L. Che ◽  
B.X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Solid Solution ◽  
Molecular Dynamics Simulations ◽  
Crystalline Solid ◽  
Metal System ◽  
Glass Forming ◽  
Solution Models ◽  
Ternary Metal ◽  
Dynamics Simulations ◽  
Body Potential

An n-body Ni–Nb–Ta potential is constructed to conduct molecular dynamics simulations using 129 solid solution models with various compositions. Comparing the relative stability of solid solutions versus their disordered counterparts, simulations determine two critical solid-solubility lines, which define a region in the composition triangle. If an alloy is located inside the defined region, a disordered state is energetically favored; if it is located outside, a crystalline solid solution is preserved. The region is therefore named as the metallic glass-forming region.

Molecular Dynamics Simulations for Melting Temperatures of SrF2and BaF2

2009 ◽  
Vol 22 (3) ◽  
pp. 310-314 ◽  
Author(s):  
Xiao-yu Huang ◽  
Xin-lu Cheng ◽  
Chao-lei Fan ◽  
Qiong Chen ◽  
Xiao-li Yuan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Temperatures ◽  
Dynamics Simulations

Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (15) ◽  
pp. 11297-11308 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Mohsen Abbaspour
Keyword(s):  
Molecular Dynamics ◽  
Particle Size ◽  
Equation Of State ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Hartree Fock ◽  
Dynamics Simulations ◽  
Body Potential

In this paper we have extended the equation of state (EoS) in terms of particle size for Ne nanoclusters using an effective two-body Hartree–Fock dispersion (HFD)-like potential by molecular dynamics simulations.

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