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

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.

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Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

Frontiers in Chemistry ◽

10.3389/fchem.2018.00275 ◽

2018 ◽

Vol 6 ◽

Cited By ~ 7

Author(s):

Sudhir K. Sahoo ◽

Nisanth N. Nair

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Core Shell ◽

Polarizable Force Field ◽

The Core

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Nano-Goethite (α-FeOOH) Magnetic Structure Investigated Using Ising Core-Shell Model: Preliminary Study

Materials Science Forum ◽

10.4028/www.scientific.net/msf.1028.193 ◽

2021 ◽

Vol 1028 ◽

pp. 193-198

Author(s):

Budi Adiperdana ◽

Nadya Larasati Kartika ◽

Risdiana

Keyword(s):

High Temperature ◽

Low Temperature ◽

Shell Model ◽

Magnetic Structure ◽

Paramagnetic State ◽

Core Shell ◽

The Core ◽

Preliminary Study

Ising core-shell model was proposed to reconstruct superparamagnetism hysteresis in nano-goethite (α-FeOOH). Core and shell set as antiferromagnetic and paramagnetic state respectively. Core and shell radius varies until the theoretical hysteresis fit with experiment hysteresis. At low temperature, the hysteresis reconstructed nicely with 55% antiferromagnetic core contribution and 45% paramagnetic shell contribution. At high temperature, the core-shell model show unrealistic result compared to the pure paramagnetic state.

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Seed-Mediated Synthesis and Characterization of ZnO@γ-Fe2O3 Nanospheres: Building up the Core-Shell Model

Journal of Crystal Growth ◽

10.1016/j.jcrysgro.2021.126279 ◽

2021 ◽

pp. 126279

Author(s):

Sameh I. Ahmed

Keyword(s):

Shell Model ◽

Synthesis And Characterization ◽

Core Shell ◽

The Core ◽

Seed Mediated

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

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.289-292.657 ◽

2009 ◽

Vol 289-292 ◽

pp. 657-664 ◽

Cited By ~ 1

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.

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Application of the apparent lattice parameter to determination of the core-shell structure of nanocrystals

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.2007.222.11.580 ◽

2007 ◽

Vol 222 (11/2007) ◽

Cited By ~ 12

Author(s):

Bogdan Palosz ◽

Svetlana Stelmakh ◽

Ewa Grzanka ◽

Stanislaw Gierlotka ◽

Witold Palosz

Keyword(s):

Shell Model ◽

Shell Structure ◽

Lattice Parameter ◽

Core Shell ◽

Bragg Scattering ◽

The Core ◽

Core Shell Structure

In this review work we discuss applicability of Bragg scattering to examination of nanocrystals. We approximate the structure of nanograins by a commonly accepted core-shell model. We show that, for principal reasons, the Bragg equation is not applicable directly to nanocrystals. We use the Bragg relation through application of the

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Simulation of lithium iron phosphate lithiation/delithiation: Limitations of the core–shell model

Electrochimica Acta ◽

10.1016/j.electacta.2013.10.159 ◽

2014 ◽

Vol 115 ◽

pp. 352-357 ◽

Cited By ~ 10

Author(s):

M. Safari ◽

M. Farkhondeh ◽

M. Pritzker ◽

M. Fowler ◽

Taeyoung Han ◽

...

Keyword(s):

Shell Model ◽

Lithium Iron Phosphate ◽

Iron Phosphate ◽

Core Shell ◽

The Core

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

Science & Technology Development Journal - Engineering and Technology ◽

10.32508/stdjet.v3i4.800 ◽

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.

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