scholarly journals The effect of surface relaxation and atomic vibration on the equilibrium shape of gold and copper crystallites

1994 ◽  
Vol 1 (2) ◽  
pp. 187-197 ◽  
Author(s):  
R. Najafabadi ◽  
D. J. Srolovitz
Keyword(s):  
Equilibrium Shape ◽  
Atomic Vibration ◽  
Surface Relaxation ◽  
Effect Of Surface

Effect of the Surface Relaxation on the Theoretical Equilibrium Shape of Calcite. 1. The [001] Zone

2010 ◽  
Vol 10 (9) ◽  
pp. 4096-4100 ◽  
Author(s):  
Massaro Francesco Roberto ◽  
Bruno Marco ◽  
Aquilano Dino
Keyword(s):  
Equilibrium Shape ◽  
Surface Relaxation

Modelling the morphology of minerals by computer

1995 ◽  
Vol 59 (397) ◽  
pp. 607-615 ◽  
Author(s):  
A. L. Rohl ◽  
D. H. Gay
Keyword(s):  
Basal Plane ◽  
Computer Code ◽  
Surface Relaxation ◽  
Complete Agreement ◽  
Growth Morphology ◽  
Bulk Properties ◽  
Hartree Fock ◽  
Surfaces And Interfaces ◽  
First Time ◽  
Effect Of Surface

AbstractA new computer code (MARVIN) has been developed for the simulation of surfaces and interfaces. The models and methodologies employed within the program are briefly discussed. One application of the code, calculating crystal morphologies, is explored using zircon, quartz and α-Al2O3 as examples. The new code enables the use of covalent type force fields and the effect of surface relaxation on the growth morphology to be calculated for the first time. It is found that relaxation does affect the attachment energy but not by a large enough amount to significantly change the growth morphology for the three examples discussed here. Finally, the calculated surface relaxation for the basal plane of α-Al2O3 is found to be in complete agreement with Hartree-Fock ab initio calculations, verifying that the potentials, which are derived from bulk properties, transfer well to this surface.

scholarly journals Effect of Surface Nano-Texturing on Wetting Properties: Molecular Dynamics Study

2020 ◽  
Vol 65 (9) ◽  
pp. 817
Author(s):  
M. Aleksandrovych ◽  
G. Castanet ◽  
S. Burian ◽  
F. Lemoine ◽  
D. Lacroix ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Smooth Surface ◽  
Substrate Surface ◽  
Equilibrium Shape ◽  
Solid Substrate ◽  
Silicon Substrates ◽  
Wetting Properties ◽  
Flat Substrate ◽  
Dynamics Simulations ◽  
Effect Of Surface

Molecular dynamics simulations describing the equilibrium shape of a nanodroplet located on the solid substrate are presented for the cases of a “cylindrical water droplet” on silicon substrates. Several examples of the structuration of the solid substrate surface are simulated, i.e.: atomistic flat substrate and substrates with ordered nanopillars and nanopores. The adhesives forces between molecules of the substrate and the fluid are modified to change the wettability. Three wetting configurations are considered in this work for the smooth surface: (i) hydrophilic (0 = 30∘), (ii) hydrophobic (0 = 136∘), and (iii) an intermediate regime (0 = 80∘). Further, the dependence of the wetting angle as a function of the surface state is studied in details for the above-mentioned configurations.

Equilibrium Shape of Internal Cavities in Ruby and the Effect of Surface Energy Anisotropy on the Equilibrium Shape

2004 ◽  
Vol 85 (7) ◽  
pp. 1841-1844 ◽  
Author(s):  
Jung-Hae Choi ◽  
Doh-Yeon Kim ◽  
Bernard J. Hockey ◽  
Sheldon M. Wiederhorn ◽  
John E. Blendell ◽  
...  
Keyword(s):  
Surface Energy ◽  
Equilibrium Shape ◽  
Internal Cavities ◽  
Surface Energy Anisotropy ◽  
Energy Anisotropy ◽  
Effect Of Surface

Effect of Surface Relaxation on Characteristics of Nanomachined Surface

2011 ◽  
Vol 211-212 ◽  
pp. 742-746
Author(s):  
Yu Lan Tang ◽  
Ya Ting He ◽  
Guo Zhi Liu ◽  
Jing Xiang Fu ◽  
Hong Sun ◽  
...  
Keyword(s):  
Residual Stress ◽  
Surface Energy ◽  
Mechanical Systems ◽  
Surface Hardness ◽  
Surface Relaxation ◽  
Surface Residual Stress ◽  
Machined Surface ◽  
Micro Electro Mechanical Systems ◽  
Machined Parts ◽  
Effect Of Surface

With the development of Micro-electro-mechanical systems (MEMS) and Nano-electro-mechanical systems (NEMS), dimension of their parts is required to nanometer scale, and the characteristics of machined-surface of nano-scale parts affect strongly its application. Surface relaxation plays an important role to the characteristics of the machined-surface. In this paper, machined-surface of monocrystal copper used as the specimen of surface relaxation, and its surface relaxation process is simulated. The influences of surface relaxation on surface energy, atom array, surface roughness, surfaces hardness and surface residual stress of the monocrystal copper are analyzed. Results show that surface energy and surface hardness decrease due to relaxation; work-hardening can’t be completely eliminated by the relaxation; compression residual stress of the machined surface is changed gradually to tensile stress during the relaxation. These research results are very helpful to the application of nano-machined parts.

scholarly journals Origin of the Larger Values of Total Cross Section for Helium Scattering from Isolated Atomic Steps

2012 ◽  
Vol 60 (2) ◽  
pp. 271-275
Author(s):  
K.S. Sultana ◽  
W. Allison ◽  
M.Z. Hafiz
Keyword(s):  
Cross Section ◽  
Surface Relaxation ◽  
Surface Layers ◽  
Helium Atoms ◽  
Pair Potentials ◽  
Surface Electronic Structure ◽  
Large Step ◽  
Helium Scattering ◽  
Large Charge ◽  
Effect Of Surface

The effect of surface relaxation and the electronic re-arrangement in the vicinity of a step on the total step cross section for helium scattering is investigated. A realistic helium interaction potential at a Cu(001) step is modeled by summing non-spherical pair potentials which allows for the possibility of varying the smoothing across the surface due to the itinerant aspects of the surface electronic structure. Numerical calculations reveal a significant increase in the magnitude of the total step cross section with large charge re-arrangement in the vicinity of the step. Also, the relaxation of surface layers has no effect whatsoever. The present study clearly shows that the origin of the experimentally observed large step cross section is the hard wall scattering from charge re-arrangement in the proximity of the step. Further, the charge re-arrangements probed by thermal helium atoms must be greater than predicted by pairwise models.DOI: http://dx.doi.org/10.3329/dujs.v60i2.11532 Dhaka Univ. J. Sci. 60(2): 271-275, 2012 (July)

Equilibrium shape and nucleation on InP(001) surfaces: effect of surface steps

1998 ◽  
Vol 191 (1-2) ◽  
pp. 44-50 ◽  
Author(s):  
L.S.M Soares ◽  
M.A Cotta ◽  
C.A.C Mendonça ◽  
K.M Ito-Landers ◽  
M.M.G de Carvalho
Keyword(s):  
Equilibrium Shape ◽  
Surface Steps ◽  
Effect Of Surface
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