scholarly journals Atomic-scale simulation study of structural changes of Fe-Cu binary system containing Cu clusters embedded in the Fe matrix during heating

2017 ◽  
Vol 66 (8) ◽  
pp. 086301
Author(s):  
Zheng Zhi-Xiu ◽  
Zhang Lin
Keyword(s):  
Binary System ◽  
Simulation Study ◽  
Structural Changes ◽  
Atomic Scale

scholarly journals Atomic-scale description of interfaces in rutile/sodium silicate glass–crystal composites

2018 ◽  
Vol 20 (26) ◽  
pp. 17624-17636 ◽  
Author(s):  
Paul C. M. Fossati ◽  
Michael J. D. Rushton ◽  
William E. Lee
Keyword(s):  
Crystal Structure ◽  
Sodium Silicate ◽  
Silicate Glass ◽  
Glass Phase ◽  
Structural Changes ◽  
Atomic Scale ◽  
Sodium Silicate Glass ◽  
Scale Models ◽  
Glass Crystal ◽  
Crystal Interfaces

Investigations of glass/crystal interfaces using atomic-scale models underlined structural changes in the glass phase as it accommodates the underlying crystal structure.

Atomic scale stresses and strains in Ge∕Si(001) nanopixels: An atomistic simulation study

2004 ◽  
Vol 96 (8) ◽  
pp. 4429-4443 ◽  
Author(s):  
Maxim A. Makeev ◽  
Wenbin Yu ◽  
Anupam Madhukar
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
Atomic Scale

Structural Changes in Nanoporous MFI Zeolites Induced by Tetrachloroethene Adsorption: A Joint Experimental and Simulation Study

2011 ◽  
Vol 115 (10) ◽  
pp. 3854-3865 ◽  
Author(s):  
Marie Jeffroy ◽  
Guy Weber ◽  
Sarah Hostachy ◽  
Jean-Pierre Bellat ◽  
Alain H. Fuchs ◽  
...  
Keyword(s):  
Simulation Study ◽  
Structural Changes ◽  
Mfi Zeolites

scholarly journals A Molecular Dynamics Simulation Study: The Inkjet Printing of Graphene Inks on Polyimide Substrates

2021 ◽  
Vol 8 ◽  
Author(s):  
Lingjun Wu ◽  
Wei Wang ◽  
Haitao Zhao ◽  
Libo Gao ◽  
Jibao Lu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Adhesion Strength ◽  
Simulation Study ◽  
Flexible Electronics ◽  
Inkjet Printing ◽  
Low Cost ◽  
Interfacial Instability ◽  
Atomic Scale ◽  
Dynamics Simulation

Inkjet printing-based 2D materials for flexible electronics have aroused much interest due to their highly low-cost customization and manufacturing resolution. However, there is a lack of investigation and essential understanding of the surface adhesion affected by the printing parameters at the atomic scale. Herein, we conducted a systematic molecular dynamics simulation investigating the inkjet printing of graphitic inks on polyimide substrates under various conditions. Simulations under different temperatures, inkjet velocities, and mechanical loadings such as pressure and deformation are performed. The results show that the best adhesion is achieved in the plasma-modified polyimide/graphene-oxide (mPI/GO) interfacial system (the interaction energy (Ein) between mPI and GO is ca. 1.2 times than with graphene). The adhesion strength decreases with increasing temperature, and higher inkjet velocities lead to both larger impact force as well as interfacial fluctuation, while the latter may result in greater interfacial instability. When loaded with pressure, the adhesion strength reaches a threshold without further improvement as continuing compacting of polymer slabs can hardly be achieved. The detachment of the interfaces was also explored and mPI/GO shows better resistance against delamination. Hopefully, our simulation study paves the way for future inkjet printing-based manufacturing of graphene-based flexible electronics.

scholarly journals Real time study of wet-chemical reaction dynamics at beamline P02.1 @ PETRA III

2014 ◽  
Vol 70 (a1) ◽  
pp. C858-C858
Author(s):  
Ann-Christin Dippel ◽  
Jan Torben Delitz ◽  
Hanns-Peter Liermann ◽  
Christoffer Tyrsted ◽  
Dipankar Saha ◽  
...  
Keyword(s):  
High Resolution ◽  
Real Time ◽  
Powder Diffraction ◽  
Structural Changes ◽  
Reciprocal Space ◽  
Atomic Scale ◽  
Polycrystalline Materials ◽  
Total Scattering ◽  
X Ray ◽  
Wet Chemical

The high brilliance synchrotron light source PETRA III in Hamburg, Germany, provides a dedicated X-ray powder diffraction beamline called P02.1 [1]. It is a side station to the hard X-ray diffraction beamline and runs at a fixed photon energy of 60 keV. Its dispersive monochromator produces a highly collimated photon beam of very narrow energy bandwidth and high intensity. These excellent beam characteristics turn P02.1 into an ideal instrument for many different kinds of experiments, ranging from high resolution powder diffraction of polycrystalline materials for structure solution and refinement or microstructure analysis, to the study of nanocrystalline and disordered materials to determine their local structure. In particular, it is the scope of P02.1 to study dynamic processes such as chemical and crystallographic transitions under non-ambient conditions in real time. For this purpose, the beamline is equipped with a large and fast area detector which enables sub-second time-resolution. The accessible range in reciprocal space is beyond Q = 30 Å-1. Hence, P02.1 is a powerful tool for total scattering experiments as it provides high resolution in real and reciprocal space which are determined by the max. Q and the instrumental resolution, respectively. This presentation describes some recent experiments carried out at P02.1 that relate to pair distribution function (PDF) and total scattering analysis. The focus will be on the investigation of structural changes on the atomic scale during the wet-chemical synthesis of nanoparticles, e.g. in the system ZrO2. By means of evaluating the changes of bond distances and atomic coordination on a time scale of seconds, it is possible to describe the molecular structure of intermediates and, thus, to deduce the underlying reaction mechanism. On the basis of this information, synthesis processes may be optimised with respect to tuning the properties of the product and to maximize its yield.

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