Phase diagram of Ag–Pd bimetallic nanoclusters by molecular dynamics simulations: solid-to-liquid transition and size-dependent behavior

2009 ◽  
Vol 11 (25) ◽  
pp. 5079 ◽  
Author(s):  
Da Hye Kim ◽  
Hyun You Kim ◽  
Ji Hoon Ryu ◽  
Hyuck Mo Lee
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Size Dependent ◽  
Bimetallic Nanoclusters ◽  
Dependent Behavior ◽  
Liquid Transition ◽  
Dynamics Simulations

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

1998 ◽  
Vol 53 (8) ◽  
pp. 655-658
Author(s):  
Masanori Sakurai ◽  
Ryuzo Takagi ◽  
Ashok K. Adyaa ◽  
Marcelle Gaune-Escard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Positional Data ◽  
Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

Simulation of Dynamics of Solid-Liquid Transition

1995 ◽  
Vol 407 ◽  
Author(s):  
Y. Kogure ◽  
H. Masuyama ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nearest Neighbour ◽  
Neighbour Distance ◽  
Liquid Transition ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Copper Crystals

ABSTRACTMolecular dynamics simulations on the solid-liquid transition of copper crystals have been performed. The configulation and the motion of atoms are monitored by RDF. It is seen that the height of the first peak in the RDF, which located at the nearest neighbour distance, decreased drastically as the temperature is increased.

Phase Transition of Argon in a Nanocavity

2005 ◽  
Author(s):  
Philipp A. E. Schoen ◽  
Dimos Poulikakos
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Constant Volume ◽  
Substrate Interface ◽  
Dynamics Simulations

We performed molecular dynamics simulations of argon liquid enclosed in an infinitely extended channel made out of platinum atoms. It was found that for small temperatures the van der Waals forces at the liquid-substrate interface are increased. Using this fact and the nature of argon, that this liquid thermally contracts if cooled, phase transition of liquid to vapor could also be achieved in this nanocavity of constant volume. However, the phase diagram is altered significantly compared to bulk argon.

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