Molecular dynamics simulation of polymer liquid and glass. II. Short range order and orientation correlation

1988 ◽  
Vol 89 (8) ◽  
pp. 5280-5290 ◽  
Author(s):  
David Rigby ◽  
Ryong‐Joon Roe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Dynamics Simulation ◽  
Polymer Liquid

Molecular Dynamics Simulation of Atactic Polystyrene. 3. Short Range Order

1995 ◽  
Vol 28 (8) ◽  
pp. 2807-2818 ◽  
Author(s):  
Ryong-Joon Roe ◽  
M. Mondello ◽  
Hidemine Furuya ◽  
Hyung-Jin Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Dynamics Simulation ◽  
Atactic Polystyrene

Local structure of the Zr–Al metallic glasses studied by proposed n-body potential through molecular dynamics simulation

2010 ◽  
Vol 25 (9) ◽  
pp. 1679-1688 ◽  
Author(s):  
S.Z. Zhao ◽  
J.H. Li ◽  
B.X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Metallic Glasses ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Pair Analysis

An n-body potential is first constructed for the Zr–Al system and proven to be realistic by reproducing a number of important properties of the system. Applying the constructed potential, molecular dynamics simulations, chemical short-range order (CSRO) calculation, and Honeycutt and Anderson (HA) pair analysis are carried out to study the Zr–Al metallic glasses. It is found that for the binary Zr–Al system, metallic glasses are energetically favored to be formed within composition range of 35–75 at.% Al. The calculation shows that the CSRO parameter is negative and could be up to −0.17, remarkably indicating that there exists a chemical short-range order in the Zr–Al metallic glasses. The HA pair analysis also reveals that there are diverse short-range packing units in the Zr–Al metallic glasses, in which icosahedra and icosahedra/face-centered cubic (fcc)-defect structures are predominant.

Structure Relaxations during the Isothermal Annealing of Amorphous Ca7Mg3 Alloy

2013 ◽  
Vol 813 ◽  
pp. 51-54
Author(s):  
Li Li Zhou ◽  
You Lin Peng ◽  
Hui Luo ◽  
Rang Su Liu
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Short Range ◽  
Short Range Order ◽  
Isothermal Annealing ◽  
Amorphous Structure ◽  
Annealing Process ◽  
Range Order ◽  
Dynamics Simulation ◽  
Simulation Studies

The molecular dynamics simulation studies on the microstructure evolution properties of amorphous Ca7Mg3 alloy during the isothermal annealing have been performed. The simulated structure factor S(q) of Ca7Mg3 is well agreed with the experimental data. Results indicate that the metallic glass of Ca7Mg3 alloy is relaxed into amorphous structure of greater stability in which much more icosahedron structures is formed; interestingly, it is also found that the short short-range order has no change, while the short-range order of the system increases during the isothermal annealing process.

Free Volume Distribution in Polymer Liquid and Glass Evaluated by Molecular Dynamics Simulation

1990 ◽  
Vol 215 ◽  
Author(s):  
R. J. Roe ◽  
D. Rigby
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Free Volume ◽  
Hard Spheres ◽  
Voronoi Tessellation ◽  
Dynamics Simulation ◽  
Volume Distribution ◽  
Chain Molecules ◽  
Polymer Liquid ◽  
Shape And Size

AbstractMolecular dynamics simulation has been performed with dense systems of alkane-like chain molecules. Distribution of occupied and unoccupied space in the system was then evaluated by the technique of Voronoi tessellation of space and by enumeration of the cavities formed when hard spheres of diameter D were assumed placed on atomic centers. The distribution of cavity volumes is extremely broad and often exhibits a bimodal or trimodal character. These cavities change shape and size with time even at temperatures much below Tg.

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