scholarly journals Space-dependent self-diffusion processes in molten copper halides: A molecular dynamics study

2001 ◽  
Vol 115 (15) ◽  
pp. 7071-7075 ◽  
Author(s):  
Olga Alcaraz ◽  
Joaquim Trullàs
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Processes ◽  
Molten Copper ◽  
Self Diffusion ◽  
Copper Halides

Molecular Dynamics Simulation of Self-Diffusion Processes in Titanium in Bulk Material, on Grain Junctions and on Surface

2014 ◽  
Vol 118 (33) ◽  
pp. 6685-6691 ◽  
Author(s):  
Gennady B. Sushko ◽  
Alexey V. Verkhovtsev ◽  
Alexander V. Yakubovich ◽  
Stefan Schramm ◽  
Andrey V. Solov’yov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Processes ◽  
Bulk Material ◽  
Dynamics Simulation ◽  
Self Diffusion

Self-diffusion processes of copper adatom on Cu(110) surface by molecular dynamics simulations

Vacuum ◽  
1998 ◽  
Vol 50 (1-2) ◽  
pp. 165-169 ◽  
Author(s):  
G.A. Evangelakis ◽  
D.G. Papageorgiou ◽  
GC Kallinteris ◽  
ChE Lekka ◽  
NI Papanicolaou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Diffusion Processes ◽  
Self Diffusion ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulation on the Interaction between Palygorskite Coating and Linear Chain Alkane Base Lubricant

Coatings ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 286
Author(s):  
Jin Zhang ◽  
Lv Yang ◽  
Yue Wang ◽  
Huaichao Wu ◽  
Jiabin Cai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Molecular Diffusion ◽  
Linear Chain ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Electrostatic Energy ◽  
Experimental Development ◽  
Practical Applications ◽  
Self Diffusion

Molecular dynamics (MD) simulations were conducted to investigate the interactions between a palygorskite coating and linear chain alkanes (dodecane C12, tetradecane C14, hexadecane C16, and octadecane C18), representing base oils in this study. The simulation models were built by placing the alkane molecules on the surface of the palygorskite coating. These systems were annealed and geometrically optimized to obtain the corresponding stable configurations, followed by the analysis of the structural changes occurring during the MD process. The interfacial interaction energies, mean square displacements, and self-diffusion coefficients of the systems were evaluated to characterize the interactions between base lubricant molecules and palygorskite coating. It was found that the alkanes exhibited self-arrangement ability after equilibrium. The interfacial interaction was attractive, and the electrostatic energy was the main component of the binding energy. The chain length of the linear alkanes had a significant impact on the intensity of the interfacial interactions and the molecular diffusion behavior. Moreover, the C12 molecule exhibited higher self-diffusion coefficient values than C14, C16 and C18. Therefore, it could be the best candidate to form an orderliness and stable lubricant film on the surface of the palygorskite coating. The present work provides new insight into the optimization of the structure and composition of coatings and lubricants, which will guide the experimental development of these systems for practical applications.

scholarly journals Self-diffusion of Fe and Pt in L1-Ordered FePt: Molecular Dynamics simulation

2021 ◽  
Vol 192 ◽  
pp. 110337
Author(s):  
S.I. Konorev ◽  
R. Kozubski ◽  
M. Albrecht ◽  
I.A. Vladymyrskyi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Self Diffusion

Diffusion Mechanisms in Sige Alloys

1999 ◽  
Vol 568 ◽  
Author(s):  
Arthur F.W. Willoughby ◽  
Janet M. Bonar ◽  
Andrew D.N. Paine
Keyword(s):  
Diffusion Processes ◽  
Dopant Diffusion ◽  
Elemental Silicon ◽  
Self Diffusion ◽  
Si Substrates ◽  
Marker Layer ◽  
Diffusion Mechanisms ◽  
Silicon And Germanium ◽  
Charged Defects

ABSTRACTInterest in diffusion processes in SiGe alloys arises from their potential in HBT's, HFET's, and optoelectronics devices, where migration over distances as small as a few nanometres can be significant. Successful modelling of these processes requires a much improved understanding of the mechanisms of self- and dopant diffusion in the alloy, although recent progress has been made. It is the purpose of this review to set this in the context of diffusion processes in elemental silicon and germanium, and to identify how this can help to elucidate behaviour in the alloy. Firstly, self diffusion processes are reviewed, from general agreement that self-diffusion in germanium is dominated by neutral and acceptor vacancies, to the position in silicon which is still uncertain. Germanium diffusion in silicon, however, appears to be via both vacancy and interstitial processes, and in the bulk alloy there is evidence for a change in dominant mechanism at around 35 percent germanium. Next, a review of dopant diffusion begins with Sb, which appears to diffuse in germanium by a mechanism similar to self-diffusion, and in silicon via monovacancies also, from marker layer evidence. In SiGe, the effects of composition and strain in epitaxial layers on Si substrates are also consistent with diffusion via vacancies, but questions still remain on the role of charged defects. The use of Sb to monitor vacancy effects such as grown-in defects by low temperature MBE, are discussed. Lastly, progress in assessing the role of vacancies and interstitials in the diffusion of boron is reviewed, which is dominated by interstitials in silicon-rich alloys, but appears to change to domination by vacancies at around 40 percent germanium, although studies in pure germanium are greatly needed.

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