Atomic-Scale Modeling of Low-Energy Ion-Solid Processes

1988 ◽  
Vol 129 ◽  
Author(s):  
Brian W. Dodson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Low Energy ◽  
Atomic Scale ◽  
Scale Modeling ◽  
Dynamics Simulations

ABSTRACTVarious techniques which have been applied to modeling low-energy (≪ 1 keV) ion-solid interactions on an atomistic scale are described. In addition to their individual strengths, all such methods also have a number of drawbacks, both fundamental and practical. The range of validity, and the problems encountered external to this range, will be outlined for the different approaches. Finally, examples of molecular dynamics simulations of low-energy ion-solid interactions will be presented.

Atomic-Scale Modeling of Low-Energy Ion-Solid Processes

1988 ◽  
Vol 128 ◽  
Author(s):  
Brian W. Dodson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Low Energy ◽  
Atomic Scale ◽  
Scale Modeling ◽  
Dynamics Simulations

ABSTRACTVarious techniques which have been applied to modeling low-energy (<< 1 keV) ion-solid interactions on an atomistic scale are described. In addition to their individual strengths, all such methods also have a number of drawbacks, both fundamental and practical. The range of validity, and the problems encountered external to this range, will be outlined for the different approaches. Finally, examples of molecular dynamics simulations of low-energy ion-solid interactions will be presented.

Molecular Dynamics Simulations of Damage Cascades Creation in Oxide-Particle-Embedded Fe

2017 ◽  
Author(s):  
A. M. Mustafa ◽  
Zhongyu Li ◽  
Lin Shao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Oxide Particle ◽  
Oxide Dispersion Strengthened ◽  
Atomic Scale ◽  
Scale Modeling ◽  
Alloy Type ◽  
Oxide Particles ◽  
Ods Alloys ◽  
Dynamics Simulations

Oxide-dispersion-strengthened (ODS)alloys have been identified as one promising candidate alloy type for high temperature reactor applications. Understanding irradiation stability of ODS alloys relies on atomic scale modeling such as molecular dynamics simulations. In this study, yttrium and oxygen charges in Y2O3 oxide particles, which are embedded in pure Fe matrix, are optimized to achieve stabilities observed in experiments. Deviation from the optimized charges causes self-explosion and instability of oxide particles. Molecular dynamics simulations further show that under such optimized charge conditions, damage cascade creation and defect developments can be appropriately modeled.

scholarly journals Growth mechanism of hydrogenated carbon films: molecular dynamics simulations of the effects of low energy CH radical

2012 ◽  
Vol 61 (3) ◽  
pp. 030701
Author(s):  
Song Qing ◽  
Ji Li ◽  
Quan Wei-Long ◽  
Zhang Lei ◽  
Tian Miao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Growth Mechanism ◽  
Carbon Films ◽  
Low Energy ◽  
Dynamics Simulations ◽  
Ch Radical

Atomic-Scale Probing of Defect-Assisted Ga Intercalation Through Graphene Using ReaxFF Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Nadire Nayir ◽  
Mert Y. Sengul ◽  
Anna L. Costine ◽  
Petra Reinke ◽  
Siavash Rajabpour ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Dynamics Simulations

Structure and dynamics of gold nanoparticles decorated with chitosan–gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery

2019 ◽  
Vol 21 (24) ◽  
pp. 13099-13108 ◽  
Author(s):  
Susanna Monti ◽  
Jiya Jose ◽  
Athira Sahajan ◽  
Nandakumar Kalarikkal ◽  
Sabu Thomas
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Gold Nanoparticles ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Functionalized Gold Nanoparticles ◽  
Structure And Dynamics ◽  
Antibiotic Drug ◽  
Dynamics Simulations

Functionalized gold nanoparticles for antibiotic drug delivery: from the nanoscale to the atomic scale.

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