Properties of Silicon Nanoparticles:  A Molecular Dynamics Study

1996 ◽  
Vol 100 (36) ◽  
pp. 14856-14864 ◽  
Author(s):  
Michael R. Zachariah ◽  
Michael J. Carrier ◽  
Estela Blaisten-Barojas
Keyword(s):  
Molecular Dynamics ◽  
Silicon Nanoparticles

Size Dependence of the Melting Point of Silicon Nanoparticles: Molecular Dynamics and Thermodynamic Simulation

2019 ◽  
Vol 53 (7) ◽  
pp. 947-953 ◽  
Author(s):  
I. V. Talyzin ◽  
M. V. Samsonov ◽  
V. M. Samsonov ◽  
M. Yu. Pushkar ◽  
V. V. Dronnikov
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Silicon Nanoparticles ◽  
Size Dependence ◽  
Thermodynamic Simulation

scholarly journals Outlooks for development of silicon nanoparticle memory cells

2019 ◽  
Vol 5 (4) ◽  
pp. 159-164 ◽  
Author(s):  
Igor V. Talyzin ◽  
Vladimir M. Samsonov
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Phase Change ◽  
Silicon Nanoparticles ◽  
Phase Change Memory ◽  
Memory Cells ◽  
Silicon Nanoparticle ◽  
Change Rate ◽  
Temperature Change Rate ◽  
Change Memory

Phase change memory is based on changes in the optical, electrical or other properties of materials during phase transitions, e.g. an amorphous to crystalline transition. Currently existing and potential applications of this memory are primarily based on multicomponent alloys of metals and semiconductors. However single-component nanoparticles including Si ones are also of interest as promising nanosized memory cells. The potential for developing this type of memory cells is confirmed by the fact that the optical absorption index of bulk amorphous silicon is of the same order of magnitude as that of crystalline silicon. Certainly this phenomenon can hardly be implemented with a single nanoparticle the size of which is within light wavelength. Using molecular dynamics and the Stillinger-Weber potential we have studied the regularities of melting and the conditions of crystallization of silicon nanoparticles containing within 105 atoms. We have shown that cooling of nanosized silicon drops at a 0.2 TK/s rate or higher rates causes their amorphous transition whereas single-component nanosized metallic drops crystallize in molecular dynamics experiments even at a 1 TK/s rate. Further heating of amorphous silicon nanoparticles containing above 5 ∙ 104 atoms causes their crystallization in a specific temperature range from 1300 to 1400 K. We have concluded that there is a possibility of developing phase change memory cells on the basis of the above phase transitions. An amorphous transition of a nanoparticle can be achieved by its melting and further cooling to room temperature at a 0.2 TK/s rate whereas a crystalline transition, by its heating to 1300–1400 K at a 0.2 TK/s rate followed by cooling. Results of molecular dynamics experiments suggest there is a minimum silicon nanoparticle size for which the development of phase change memory cells becomes theoretically impossible at a given temperature change rate. For a 0.2 TK/s temperature change rate this minimum size is 12.4 nm (number of atoms approx. 5 ∙ 104).

scholarly journals Critical Dispersion Distance of Silicon Nanoparticles Intercalated between Graphene Layers

2012 ◽  
Vol 2012 ◽  
pp. 1-4 ◽  
Author(s):  
Shuze Zhu ◽  
Jason Galginaitis ◽  
Teng Li
Keyword(s):  
Molecular Dynamics ◽  
Anode Materials ◽  
Silicon Nanoparticles ◽  
Lithium Ion ◽  
Design Requirement ◽  
Charge Capacity ◽  
High Charge ◽  
Graphene Layers ◽  
Graphene Nanocomposite ◽  
Dynamics Simulations

Nanocomposites of silicon nanoparticles (Si NPs) dispersed in between graphene layers emerge as potential anode materials of high-charge capacity for lithium-ion batteries. A key design requirement is to keep Si NPs dispersed without aggregation. Experimental design of the Si NP dispersion in graphene layers has remained largely empirical. Through extensive molecular dynamics simulations, we determine a critical NP dispersion distance as the function of NP size, below which Si NPs in between graphene layers evolve to bundle together. These results offer crucial and quantitative guidance for designing NP-graphene nanocomposite anode materials with high charge capacity.

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