THERMAL STABILITY AND MELTING OF THE CORE-SHELL Pd@Pt NANOCUBE: A MOLECULAR DYNAMICS STUDY

2020 ◽  
Vol 24 (2) ◽  
pp. 121-130
Author(s):  
B. V. Natalich ◽  
Yaroslav O. Kravchenko ◽  
Olga V. Maksakova ◽  
O. M. Bogatyr ◽  
V. M. Borysiuk
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Core Shell ◽  
The Core

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 Investigate the mechanical properties of Si/Ge (Ge/Si) core-shell nanowires: A molecular dynamics study

2020 ◽  
Vol 3 (4) ◽  
pp. first
Author(s):  
Vuong Van Thanh ◽  
Tran The Quang ◽  
Nguyen Tuan Hung ◽  
Vu Le Huy ◽  
Do Van Truong
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Elastic Modulus ◽  
Lattice Mismatch ◽  
Chemical Properties ◽  
Core Shell ◽  
The Core ◽  
Axial Tensile ◽  
Physical And Chemical ◽  
And Chemical Properties

Nanowires (NWs) have been used increasingly in practice due to their outstanding mechanical, physical, and chemical properties. In this paper, we use the molecular dynamics (MD) method to investigate the mechanical properties of NWs (Si/Ge, Ge/Si) with a core-shell structure under the axial tensile strain along the <100>/{100} direction. Our results show that the strength and elastic modulus of Ge/Si and Si/Ge NWs depend on the composition and size of the core/shell crosssection. The strength and strain of Ge/Si NW decrease with increasing the size of the core crosssection because of the lattice mismatch between two layers of core/shell materials. The elastic modulus of Ge/Si NWs increases with the increasing the size of the core cross-section, while the elastic modulus of the Si/Ge NW decreases. In addition, the theoretical strength and elastic modulus of Ge/Si NWs reduce with the growth of the temperature. Furthermore, we also investigate the effect of strain rate on the mechanical properties of the Ge/Si NWs. The obtained results of the study provide the intrinsic properties of the core-shell NWs and also help in the design and fabrication of electronic and optical devices based on the Ge/Si NWs.

On the structure of Ce-containing silicophosphate glasses: a core–shell molecular dynamics investigation

2014 ◽  
Vol 16 (39) ◽  
pp. 21645-21656 ◽  
Author(s):  
Elisa Gambuzzi ◽  
Alfonso Pedone
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Shell Model ◽  
Core Shell ◽  
The Core ◽  
Silicophosphate Glasses

New Ce3+–O and Ce4+–O parameters for a force-field based on the core–shell model were developed and applied to get insights into the structure of five silicophosphate glasses with increasing Ce2O3 and P2O5 content.

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.

scholarly journals Structural Core-Shell beyond Chemical Homogeneity in Non-Stoichiometric Cu5FeS4 Nano-Icosahedrons: An in Situ Heating TEM Study

Nanomaterials ◽  
2019 ◽  
Vol 10 (1) ◽  
pp. 4 ◽  
Author(s):  
Bin Zhang ◽  
Xiaowei Zhao ◽  
Tianrui Dong ◽  
Aijuan Zhang ◽  
Xiao Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermal Stability ◽  
Core Shell ◽  
Practical Applications ◽  
The Core ◽  
Shell Nanostructures ◽  
In Situ Heating ◽  
Intrinsic Strain ◽  
Thermal Stability Of

Thermal stability of core-shell structured nanoparticles is of vital importance to their practical applications at elevated temperature. Understanding the evolution of chemical distribution and the crystal structure of core-shell nanostructures with temperature variation at the nanoscale will open the route for practical applications and property enhancement of nanoparticles through proper design of new nanomaterials. In this study, core-shell non-stoichiometric Cu5FeS4 icosahedral nanoparticles were investigated by in situ heating transmission electron microscopy. Compared to the high structural and compositional stability at room temperature, the interdiffusion of Cu and Fe atoms became significant, ending up with disappearance of chemical difference in the core and shell over 300 °C. In contrast, different crystal structures of the core and shell were preserved even after heating at 350 °C, indicating the high structural stability. The inconsistency between chemical composition and crystal structure should be ascribed to the interaction between the intrinsic strain existing in the icosahedrons and various structures of this material system. In other words, the geometrically intrinsic strain of the nano-icosahedrons is helpful to modulate/maintain the core-shell structure. These findings open new opportunities for revealing the thermal stability of core-shell nanostructures for various applications and are helpful for the controllable design of new core-shell nanostructures.

Atomic structure and thermal stability of Pt–Fe bimetallic nanoparticles: from alloy to core/shell architectures

2016 ◽  
Vol 18 (25) ◽  
pp. 17010-17017 ◽  
Author(s):  
Rao Huang ◽  
Yu-Hua Wen ◽  
Gui-Fang Shao ◽  
Shi-Gang Sun
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Atomic Structure ◽  
Bimetallic Nanoparticles ◽  
Structure Evolution ◽  
Core Shell ◽  
Dynamics Simulations ◽  
Thermal Stability Of

Molecular dynamics simulations are used to investigate structure evolution and thermal stability of Pt–Fe bimetallic nanoparticles with different architectures.

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