Effect of quenching temperature and size on atom movement and local structural change for small copper clusters containing 51–54 atoms during quenching processes

Zhang, L.; Fan, Qinna

doi:10.1007/s12648-015-0702-z

Cited by 6 publications

(1 citation statement)

References 45 publications

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“…The information should be provided in terms of the microscopic dynamical motion of the atoms. Accounting for the fact that nature of the transformation determined by experiment is hardly possible, computer simulations based on empirical potentials, such as molecular dynamics (MD), are particularly well suited to characterize microscopic details in these systems involving combined behaviors of atom movements and locally structural rearrangements at atomic scale . Classical molecular dynamics simulations describe the time‐evolution of a system by integrating classical equations of motion using the defined interactions between constituent atoms, and the measurement of these functions is very straightforward in that they are computed directly from the positions and velocities of the atoms in these particles.…”

Section: Introductionmentioning

confidence: 99%

Studying Stability of Atom Packing for Ti Nanoparticles on Heating by Molecular Dynamics Simulations

Zhang

2018

Adv Eng Mater

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Molecular dynamics simulations using an embedded atom method (EAM) potential shows that melting behaviors of Ti nanoparticles are strongly dependent on their size. For the particles having the diameter of less than 2.5 nm, their structures are preferred with the icosahedron of geometric shell closures, and there are multi-structures' transitions. With the increase in size, while most atoms in the particles can hold their HCP packing patterns, there exist movements and structural rearrangements of the atoms in the surface. At a high temperature, the accumulation of structural disorder can quickly extend into the entire particle, which resembles the melting of bulk Ti. In the HCP particles with sizes of less than 4 nm, the surface atoms still have important influence on their melting.

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Section: Introductionmentioning

confidence: 99%

Studying Stability of Atom Packing for Ti Nanoparticles on Heating by Molecular Dynamics Simulations

Zhang

2018

Adv Eng Mater

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Modeling the Effect of Crystallographic Orientations on Coalescing and Sintering for Two Ti Nanoparticles with Equal Size at Atomic Scale

Zhang

2021

J. of Materi Eng and Perform

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Packing Changes in Melting, Freezing, and Coalescence of Titanium Nanoparticles from Atomic Simulations

Zhang

Wang

2019

JOM

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Atomic simulations by using an embedded-atom-method potential were used to study changes of packing patterns in melting, freezing, and coalescence of titanium particles that contained tens to thousands of atoms. The packing evolution under dynamics processes leads to shape fluctuations. Small particles prefer icosahedron configurations. Large particles undergo hexagonal close-packed (HCP)-body-centered cubic (BCC) and BCC-melt transitions in a heating-cooling cycle. Calculations of specific heat are higher than those predicted from the classical Dulong-Petit law. Upon cooling, the hysteresis transition temperatures depend on the particle size and surface morphologies. The connection at room temperature results from contact and deformation between near facets of two particles. Complex facets exist after coalescence. A single-domain structure occurs for the coalescence of two relatively small particles. The occurrence accompanies the HCP-BCC transition, and the melting temperature is improved. In these large particles, coalescence particles consist of domains before melting.

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Effect of quenching temperature and size on atom movement and local structural change for small copper clusters containing 51–54 atoms during quenching processes

Cited by 6 publications

References 45 publications

Studying Stability of Atom Packing for Ti Nanoparticles on Heating by Molecular Dynamics Simulations

Studying Stability of Atom Packing for Ti Nanoparticles on Heating by Molecular Dynamics Simulations

Modeling the Effect of Crystallographic Orientations on Coalescing and Sintering for Two Ti Nanoparticles with Equal Size at Atomic Scale

Packing Changes in Melting, Freezing, and Coalescence of Titanium Nanoparticles from Atomic Simulations

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