Molecular Dynamics Simulation of a Core−Shell Structured Metallic Nanoparticle

2010 ◽  
Vol 114 (19) ◽  
pp. 8688-8696 ◽  
Author(s):  
Pengxiang Song ◽  
Dongsheng Wen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Metallic Nanoparticle

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.

Au–Fe nanoparticles visited by MD simulation: structural and thermodynamic properties affected by chemical composition

2018 ◽  
Vol 42 (12) ◽  
pp. 9666-9675 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Esmat Mehrjouei ◽  
Amir Nasser Shamkhali ◽  
Mohsen Abbaspour ◽  
Sirous Salemi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Composition ◽  
Molecular Dynamics Simulation ◽  
Thermodynamic Properties ◽  
Thermodynamic Stability ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Core Shell ◽  
Fe Nanoparticles ◽  
Melting Mechanism

In this work, Fe–Au nanoalloys and Fe@Au core–shell nanoclusters are investigated via classical molecular dynamics simulation to determine the effect of their composition on their thermodynamic stability and melting mechanism.

INFLUENCE OF INITIAL TEMPERATURES ON THE COOLING OF Ag–Pd BIMETALLIC CLUSTERS VIA MOLECULAR DYNAMICS SIMULATION

NANO ◽  
2013 ◽  
Vol 08 (06) ◽  
pp. 1350065 ◽  
Author(s):  
XUYANG XIAO ◽  
DONGPING SHI ◽  
JIHONG XIA ◽  
ZHENGFU CHENG
Keyword(s):  
Molecular Dynamics ◽  
Surface Layer ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Bimetallic Clusters ◽  
Core Shell ◽  
Cooling Temperature ◽  
Chemical Ordering ◽  
Atomic Segregation ◽  
Shell Chemical

Atomic segregation in bimetallic clusters can influence the surface nucleation and also the structures of clusters. It is important to study the effect of atomic segregation on the structure. In this study, initial cooling temperatures were used to tune the atomic segregation ability. Molecular dynamics simulation with an embedded atom method was used to study the relationship between the structure and atomic segregation. It was found that the higher the initial cooling temperature, the more obvious the Ag atomic segregation. When the clusters cooled down from 800 K and 600 K, the clusters formed a mixed icosahedron due to the weak atomic segregation ability. When the initial cooling temperature is higher than 1200 K, all the Ag atoms segregated to the surface layer, the clusters formed a Pd – Ag -core–shell chemical ordering. For 1200 K initial temperature, the structure is decahedral. The clusters formed an fcc structure when the clusters cooled down from 2000 K, 1800 K, and 1500 K. When the clusters cooled down from 860 K and 900 K, not all the Ag atoms segregated to the surface layer, the clusters formed a core–shell chemical ordering with a mixed Pd – Ag core. But the structure of 860 K is twinned of icosahedron and decahedron and that of 900 K is decahedral. This means that the chemical orderings and structures were influenced by the atomic segregation.

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