Cascade Overlap in hcp Zirconium: Defect Accumulation and Microstructure Evolution with Radiation using Molecular Dynamics Simulations

2013 ◽  
Vol 1514 ◽  
pp. 37-42 ◽  
Author(s):  
Prithwish K. Nandi ◽  
Jacob Eapen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Microstructure Evolution ◽  
Stacking Faults ◽  
Embedded Atom Method ◽  
Shockley Partial Dislocation ◽  
Embedded Atom ◽  
Defect Accumulation ◽  
Dynamics Simulations ◽  
Eam Potential

ABSTRACTMolecular dynamics simulations are performed to investigate the defect accumulation and microstructure evolution in hcp zirconium (Zr) – a material which is widely used as clad for nuclear fuel. Cascades are generated with a 3 keV primary knock-on atom (PKA) using an embedded atom method (EAM) potential with interactions modified for distances shorter than 0.1 Å. With sequential cascade simulations we show the emergence of stacking faults both in the basal and prism planes, and a Shockley partial dislocation on the basal plane.

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

2018 ◽  
Vol 32 (11) ◽  
pp. 1850133
Author(s):  
J. H. Xia ◽  
Xue-Mei Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Correction Function ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Analysis Technique ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential ◽  
Pair Analysis

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co[Formula: see text]Ni[Formula: see text] cluster becomes a core–shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co[Formula: see text]Ni[Formula: see text] crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

Atomic Assembly of Thin Film Materials

2007 ◽  
Vol 539-543 ◽  
pp. 3528-3533
Author(s):  
X.W. Zhou ◽  
D.A. Murdick ◽  
B. Gillespie ◽  
J.J. Quan ◽  
Haydn N.G. Wadley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Structures And Properties ◽  
Wide Range ◽  
Scale Structures ◽  
Kinetic Processes ◽  
Dynamics Simulations

The atomic-scale structures and properties of thin films are critically determined by the various kinetic processes activated during their atomic assembly. Molecular dynamics simulations of growth allow these kinetic processes to be realistically addressed at a timescale that is difficult to reach using ab initio calculations. The newest approaches have begun to enable the growth simulation to be applied for a wide range of materials. Embedded atom method potentials can be successfully used to simulate the growth of closely packed metal multilayers. Modified charge transfer ionic + embedded atom method potentials are transferable between metallic and ionic materials and have been used to simulate the growth of metal oxides on metals. New analytical bond order potentials are now enabling significantly improved molecular dynamics simulations of semiconductor growth. Selected simulations are used to demonstrate the insights that can be gained about growth processes at surfaces.

NiAl thin film growth on Ni(001) substrate using molecular dynamics simulations

2020 ◽  
Vol 91 (3) ◽  
pp. 30301
Author(s):  
Hicham El Azrak ◽  
Abdessamad Hassani ◽  
Khalid Sbiaai ◽  
Abdellatif Hasnaoui
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Film Growth ◽  
Deposition Process ◽  
Thin Film Growth ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Eam Potential ◽  
Deposited Film

We have studied thin film growth of NiAl on Nickel (001) substrate using molecular dynamics simulations (MD) based on the Embedded Atom Method (EAM) potential. An incidence energy of 0.06 eV at 800 K, 900 K and 1000 K was considered. After the deposition process, we have obtained a B2-NiAl structure film with different percentages; 32.6% for the temperature 1000 K, 30% for 900 K and 25% for 800 K. Our investigation has prompt us to analyze the crystalline structure. During the evolution of deposited film, we observe the formation of grains with different orientation, as well as the appearance of vacancies in Ni and Al sublattices and antisites.

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