Evaluation of melting point of UO2 by molecular dynamics simulation

2009 ◽  
Vol 389 (1) ◽  
pp. 149-154 ◽  
Author(s):  
Tatsumi Arima ◽  
Kazuya Idemitsu ◽  
Yaohiro Inagaki ◽  
Yuichi Tsujita ◽  
Motoyasu Kinoshita ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Dynamics Simulation

scholarly journals Nanotribology at high temperatures

2012 ◽  
Vol 3 ◽  
pp. 586-588 ◽  
Author(s):  
Saurav Goel ◽  
Alexander Stukowski ◽  
Gaurav Goel ◽  
Xichun Luo ◽  
Robert L Reuben
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
High Temperatures ◽  
Conceptual Understanding ◽  
Experimental Verification ◽  
Elevated Temperatures ◽  
Dynamics Simulation ◽  
Major Constraint ◽  
Simulation Results

Recent molecular dynamics simulation results have increased conceptual understanding of the grazing and the ploughing friction at elevated temperatures, particularly near the substrate’s melting point. In this commentary we address a major constraint concerning its experimental verification.

Calculation of Material Properties Using Molecular Dynamics Simulation

2007 ◽  
Author(s):  
Y. H. Park ◽  
J. Tang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Material Properties ◽  
Morse Potential ◽  
Formation Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Dynamics Method

This paper describes the calculation of material properties of copper (Cu) using the molecular dynamics method. Vacancy formation energy, bulk modulus, surface energy and melting point are calculated using different potentials such as the Morse potential and Embedded Atom Method (EAM). Results obtained from different potentials are discussed and compared with experimental results.

Molecular dynamics simulation for evaluating melting point of wurtzite-type GaN crystal

2004 ◽  
Vol 96 (5) ◽  
pp. 2501-2512 ◽  
Author(s):  
Kenji Harafuji ◽  
Taku Tsuchiya ◽  
Katsuyuki Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Dynamics Simulation ◽  
Gan Crystal

High-Temperature Behavior of Grain Boundaries from Embedded Atom Method Molecular Dynamics Simulation

1988 ◽  
Vol 141 ◽  
Author(s):  
J. F. Lutsko ◽  
D. Wolf ◽  
S. R. Phillpot
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Grain Boundary ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
The Stability ◽  
Atom Potential

AbstractThe behavior of a metallic grain boundary at high temperatures is studied using an embedded atom potential. A recently developed molecular dynamics code is used which allows the simulation of an isolated grain boundary at temperatures as high as the bulk melting point. The stability of the boundary below the melting point is studied and compared with earlier investigations which have suggested the existence of a “premelting“ transition. It is found that the boundary migrates at high temperature but remains well defined up to the bulk melting point. In contrast to simulations of ideal crystals, it was not possible to superheat the grain boundary due to the nucleation of bulk melting at the boundary.

Dumbbell-like, core–shell and Janus-like configurations in Pd@Au@Pd three-shell nanoalloys: a molecular dynamics study

2017 ◽  
Vol 4 (9) ◽  
pp. 1551-1561 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Esmat Mehrjouei ◽  
Mehdi Sherafati ◽  
Amir Nasser Shamkhali
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Stable Structure ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Shell Nanoparticles

Molecular dynamics simulation was used to investigate the thermal stability and the final stable structure of Pd@Au@Pd three-shell nanoparticles after the melting point.

scholarly journals The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study

2021 ◽  
Vol 74 ◽  
Author(s):  
Tshegofatso M. Phaahla ◽  
Alexey A. Sokol ◽  
Charles R.A. Catlow ◽  
Scott M. Woodley ◽  
Phuti E. Ngoepe ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Phase Transitions ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Radial Distribution ◽  
Simulation Software ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Radial Distribution Functions

ABSTRACT Molecular dynamics simulations were performed to investigate the stability with respect to increasing the simulated temperature from 300 to 2400 K of an isolated cluster composed of 32 titanium atoms. The interatomic interactions were modelled using Gupta potentials as implemented within the classical molecular dynamics simulation software DL_POLY. The radial distribution functions (RDF), diffusion coefficient, and density profiles were examined to study the structural changes as a function of temperature. It was found that the Ti32 nanocluster exhibits temperature structural transition. The icosahedron and pentagonal bi-pyramid structures were found to be the most dominant building block fragments. Deformation of the nanocluster was also measured by diffusion coefficient, and it was found that the Ti32 are mobile above the bulk melting point. The phase transitions from solid to liquid have been identified by a simple jump in the total energy curve, with the predicted melting temperature near the bulk melting point (1941.15 K). As expected, the RDF's and density profile peaks decrease with increasing temperature. Keywords: Molecular dynamics, titanium cluster, radial distribution functions, diffusion coefficient, mean square displacement.

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