Molecular Dynamics Simulation of the Melting Behavior of Pt−Au Nanoparticles with Core−Shell Structure

2008 ◽  
Vol 112 (13) ◽  
pp. 4937-4947 ◽  
Author(s):  
Zhen Yang ◽  
Xiaoning Yang ◽  
Zhijun Xu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Shell Structure ◽  
Au Nanoparticles ◽  
Melting Behavior ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Core Shell Structure

scholarly journals Surface-Sandwich Segregation Phenomena in Bimetallic Ag-Ni and Pd-Ni Nanoparticles: A Molecular Dynamics Study

2009 ◽  
Vol 289-292 ◽  
pp. 657-664 ◽  
Author(s):  
Elena V. Levchenko ◽  
Alexander V. Evteev ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Ni Nanoparticles ◽  
The Core ◽  
Mutual Solid Solubility ◽  
Segregation Phenomenon ◽  
Core Shell Structure ◽  
Initial Crystal

By molecular dynamics simulation it is shown that interdiffusion in the initial f.c.c. Ag-core ( 28 at. %) – Ni-shell ( 72 at. %) and Ni-core ( 34 at. %) – Pd-shell ( 66 at. %) nanoparticles can lead to surface–sandwich segregation. It is observed that there is a separation of the initial Ag-Ni core-shell structure into Ag-core – Ni-intermediate shell – Ag-disperse surface monolayer. The initial crystal Ni-Pd core-shell structure transforms to the core of a non-crystalline Pd-rich solid solution with quite strongly developed icosahedral short-range order, which is covered by a surface–sandwich shell, where Ni atoms are located in the centres of interpenetrating icosahedra of a subsurface Kagomé net layer while the Pd atoms occupy the vertices of the icosahedra and cover this Ni layer from inside and outside. We demonstrate that under certain conditions a surface–sandwich segregation phenomenon at the nanoscale can be observed in systems with completely different phase diagrams in the bulk states: in systems displaying the extremely low mutual solubility as in the Ag-Ni system, or in systems exhibiting a continuous mutual solid solubility like the Pd-Ni system.

scholarly journals Direct Imaging of Core-shell Structure in Ag-Au Nanoparticles

2005 ◽  
Vol 11 (S02) ◽  
Author(s):  
Z Y Li ◽  
J Yuan ◽  
Y Chen ◽  
R Palmer ◽  
J Wilcoxon
Keyword(s):  
Shell Structure ◽  
Au Nanoparticles ◽  
Core Shell ◽  
Direct Imaging ◽  
Core Shell Structure

scholarly journals Molecular dynamics study on the formation of self-organized core/shell structures in the Pb alloy at the nanoscale

RSC Advances ◽  
2017 ◽  
Vol 7 (84) ◽  
pp. 53509-53515 ◽  
Author(s):  
Tao Li ◽  
ZhiChao Wang ◽  
YunRui Duan ◽  
Jie Li ◽  
Hui Li
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Shell Structures ◽  
Core Shell ◽  
Self Organized ◽  
Core Shell Structure

An abnormal self-organized core/shell structure is formed in the liquid Al–Pb alloy, which can be controlled by confined conditions.

Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions

2017 ◽  
Vol 19 (25) ◽  
pp. 16681-16692 ◽  
Author(s):  
Katerina S. Karadima ◽  
Vlasis G. Mavrantzas ◽  
Spyros N. Pandis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Organic Compound ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Local Concentration ◽  
Atmospheric Conditions ◽  
Aerosol Nanoparticles

MD simulations predicted core–shell or partially engulfed morphologies (depending on the type of the organic compound present) in multicomponent aerosol nanoparticles.

Mechanical properties of Ge/Si core-shell nanowires under a uniaxial tension

2006 ◽  
Vol 958 ◽  
Author(s):  
Y. Yano ◽  
T. Nakajima ◽  
K. Shintani
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Single Atom ◽  
Core Shell ◽  
The Core ◽  
Young’S Moduli ◽  
Vegard’S Law ◽  
Shell Nanowires

ABSTRACTThe mechanical properties of Si/Ge core-shell nanowires under a unixial tension are studied using molecular-dynamics simulation. The effects of anisotropy and the fraction of the core atoms on the Young's moduli of the core-shell nanowires are examined. The values of their Young's moduli deviate from those calculated using Vegard's law. Single atom chains are formed at the final stages of elongation of the nanowires.

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