Copper clusters simulated by a many-body tight-binding potential

1993 ◽  
Vol 68 (6) ◽  
pp. 903-911 ◽  
Author(s):  
Gregorio D'Agostino
Keyword(s):  
Tight Binding ◽  
Binding Potential ◽  
Many Body ◽  
Copper Clusters

A Molecular Dynamics Study of the Terminal Zr(Ni) Solid Solutions

1995 ◽  
Vol 400 ◽  
Author(s):  
F. Cleri ◽  
G. Mazzone ◽  
V. Rosato
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Solid Solutions ◽  
Tight Binding ◽  
Solid State Reactions ◽  
Binding Potential ◽  
Terminal Portion ◽  
Many Body ◽  
Empirical Phase Diagram ◽  
Dynamics Simulations

AbstractThe Zr terminal portion of the Zr-Ni phase diagram has been evaluated by means of a many-body tight-binding potential. The internal energy curves of the Zr(Ni) solid solutions at T=300 K have been calculated by Molecular Dynamics simulations. These curves exhibit positive values, contrary to former empirical phase diagram calculations. Implications of these results relevant to the problem of amorphization in metallic systems by solid-state reactions are discussed.

Investigation on the Crystalline Process of Co-Cu Nanoparticle during the Annealing

2007 ◽  
Vol 121-123 ◽  
pp. 163-166
Author(s):  
Shih Jye Sun ◽  
Shin Pon Ju ◽  
Yu Chieh Lo ◽  
Jenn Sen Lin
Keyword(s):  
Tight Binding ◽  
Annealing Process ◽  
Correction Function ◽  
Binding Potential ◽  
Cu Nanoparticles ◽  
Many Body ◽  
Melting Points ◽  
Angle Correction ◽  
Atomic Interactions ◽  
Dynamics Simulations

This study uses molecular dynamics simulations to investigate the crystalline process of Co-Cu nanoparticles of high and low Co concentrations (5 and 25 %) during the annealing process. The modified many-body tight binding potential is adopted to accurately model the Cu-Cu, Co-Co, and Co-Cu pair inter-atomic interactions. The structural transformations at the upper and lower melting points are observed by the radial distribution function (RDF) and the angle correction function (ACF).

scholarly journals NEW OPPORTUNITIES FOR HIGH-PERFORMANCE SIMULATIONS OF NANOSYSTEM USING METROPOLIS SOFTWARE

2021 ◽  
pp. 624-638
Author(s):  
Денис Николаевич Соколов ◽  
Николай Юрьевич Сдобняков ◽  
Ксения Геннадьевна Савина ◽  
Андрей Юрьевич Колосов ◽  
Владимир Сергеевич Мясниченко
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Software Package ◽  
High Performance ◽  
Tight Binding ◽  
Binding Potential ◽  
Graphics Processors ◽  
Many Body ◽  
The Monte Carlo Method ◽  
Software Implementations

Описана архитектура и программное обеспечение Metropolis для проведения компьютерного моделирования методом Монте-Карло, а также его модификации. В качестве потенциала используется потенциал сильной связи, однако это не исключает возможности использования других модификаций апробированных многочастичных потенциалов. В сравнении с предыдущими программными реализациями метода Монте-Карло данная модификация увеличила скорость расчетов в 700 раз для выбранного размера наночастицы. Представлены данные по сходимости результатов моделирования методом Монте-Карло на примере температуры плавления. Разработанный программный комплекс постоянно апробируется для расчетов различных моно- и многокомпонентных наночастиц и наносистем. Полученные результаты показывают достаточно хорошее согласие с другими численными методами, в первую очередь с молекулярной динамикой, и реальным экспериментом. Дальнейшее развитие программного комплекса и улучшение показателей эффективности его работы планируется с использованием параллелизации вычислений и использование технологии вычислений на графических процессорах CUDA. The architecture and software Metropolis for computer simulation by the Monte Carlo method, as well as its modifications, are described. The tight-binding potential that does not exclude the possibility of using other modifications of many-body potentials. In comparison with previous software implementations of the Monte Carlo method, this modification has increased the rate of calculations by 700 times for a selected nanoparticle size. The data on the convergence of the results of modeling by the Monte Carlo method are presented on the example of the melting point. The developed software package is constantly tested for calculations of various mono- and multicomponent nanoparticles and nanosystems. The results obtained show fairly good agreement with other numerical methods, primarily molecular dynamics, and real experiment. Further development of the software package and its performance indicators are planned to be improved using parallelization of computations and the use of computing technology on graphics processors CUDA.

scholarly journals Structure Simulation of Nickel Clusters by Transferable Tight－Binding Potential

2000 ◽  
Vol 49 (1) ◽  
pp. 54
Author(s):  
Luo Cheng－lin ◽  
Zhou Yan－huai ◽  
Zhang Yi
Keyword(s):  
Tight Binding ◽  
Binding Potential ◽  
Nickel Clusters ◽  
Structure Simulation

Estimating Ag-Cu Nanoalloy Applicability for PCM Data Recording

2020 ◽  
Vol 310 ◽  
pp. 47-52
Author(s):  
Yuri Ya Gafner ◽  
Svetlana L. Gafner ◽  
Daria A. Ryzhkova
Keyword(s):  
Copper Content ◽  
Removal Rate ◽  
Tight Binding ◽  
Heat Removal ◽  
Binding Potential ◽  
Chemical Compositions ◽  
Internal Structures ◽  
Individual Particles ◽  
Dynamics Method ◽  
Change Memory

The paper studies applicability of individual particles of Ag-Cu nanoalloys as data bits in the next generation memory devices constructed on the phase change memory principle. To fulfill this task, the structure formation was simulated with the molecular dynamics method on cooling from the melt of Ag-Cu nanoparticles of the diameter of 2.0 – 8.0 nm of different chemical compositions (with copper content in the alloy from 10 to 50 percent), based on the modified tight-binding potential (TB-SMA). The authors investigated the influence of the size effects and the heat removal rate on the formation of the clusters structure. The investigation showed that different internal structures can be developed upon cooling from the liquid phase, so there were determined some criteria of their stability. Clusters with copper content of not more than 10% and diameters of more than 6.0 nm were isolated from the entire set of the considered particles.

ISOMERS OF COPPER CLUSTERS OBTAINED BY A MOLECULAR DYNAMICS MODEL

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2359-2364
Author(s):  
LING WANG ◽  
XI-JING NING
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Magic Number ◽  
Tight Binding Model ◽  
Dynamics Model ◽  
Binding Model ◽  
Higher Symmetry ◽  
Empirical Potential ◽  
Copper Clusters ◽  
Moment Approximation

A molecular dynamics model was developed to search for stable copper clusters with up to 60 atoms by Gupts empirical potential based on the second-moment approximation to tight-binding model (TB-SMA). We found that isomers do not emerge until the clusters have more than 7 atoms, getting more for clusters with 30~52 atoms, and the magic number, 13, 19, 23, 26, 28, 32, 38, 43, 46, 49, and 55 have ground clusters with higher symmetry and have few isomers.

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