Cs diffusion mechanisms in UO2 investigated by SIMS, TEM and atomistic simulations

2022 ◽  
Author(s):  
Clémentine Panetier ◽  
Yves PIPON ◽  
Clotilde Gaillard ◽  
Denis Mangin ◽  
Jonathan Amodeo Amodeo ◽  
...  
Keyword(s):  
Atomistic Simulations ◽  
Diffusion Mechanisms

Determination of Ionic Diffusion Mechanisms in Solids

1998 ◽  
Vol 527 ◽  
Author(s):  
John Corish
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Atomistic Simulation ◽  
Atomistic Simulations ◽  
Ionic Diffusion ◽  
Simulation Studies ◽  
Lattice Statics ◽  
Monte Carlo Techniques ◽  
Diffusion Mechanisms

ABSTRACTThe experimental and atomistic simulation methodologies by which microscopic diffusion mechanisms can be determined in solids are described. Measurement of the Haven Ratio requires evaluation of the diffusion coefficient and of the ionic conductivity for the species in pure and doped specimens and is, in practice, limited to simpler materials. Atomistic simulations using lattice statics, molecular dynamics and Monte Carlo techniques can yield very detailed information on the pathways followed by migrating ions and are being utilised more extensively for this purpose. Examples of such experimental and simulation studies are discussed.

Atomistic simulations of diffusion mechanisms in stoichiometric Ni3Al

2006 ◽  
Vol 18 (4) ◽  
pp. 1381-1394 ◽  
Author(s):  
Jinsong Duan
Keyword(s):  
Atomistic Simulations ◽  
Diffusion Mechanisms

scholarly journals An Atomistic View of Grain Boundary Diffusion

2015 ◽  
Vol 363 ◽  
pp. 1-11 ◽  
Author(s):  
Yuri Mishin
Keyword(s):  
Grain Boundary ◽  
High Temperatures ◽  
Point Defects ◽  
Boundary Diffusion ◽  
Supercooled Liquids ◽  
Atomistic Simulations ◽  
One Dimensional ◽  
Recent Computer ◽  
Diffusion Mechanisms ◽  
A Chain

This paper presents an overview of recent computer simulations of grain boundary (GB)diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GBstructure is ordered, diffusion is mediated by point defects inducing collective jumps of several atomsforming a chain. At high temperatures when GB structure becomes highly disordered, the diffusionprocess can be analyzed by statistical methods developed earlier for supercooled liquids and glasses.Previous atomistic simulations reported in the literature as well as the new simulations presented in thispaper reveal a close similarity between diffusion mechanisms in GBs and in supercooled liquids. GBdiffusion at high temperatures is dominated by collective displacements of atomic groups (clusters),many of which have one-dimensional geometries similar to strings. The recent progress in this fieldmotivates future extensions of atomistic simulations to diffusion in alloy GBs, particularly in glassformingsystems.

Atomistic simulations of diffusion mechanisms in off-stoichiometric Al-rich Ni3Al

2007 ◽  
Vol 19 (8) ◽  
pp. 086217 ◽  
Author(s):  
Jinsong Duan
Keyword(s):  
Atomistic Simulations ◽  
Diffusion Mechanisms

ATOMISTIC SIMULATIONS OF [100], [110] AND [111] SYMMETRIC TILT GRAIN BOUNDARIES IN Ni3Al

1990 ◽  
Vol 51 (C1) ◽  
pp. C1-227-C1-232
Author(s):  
D. T.L. LIN ◽  
D. CHEN
Keyword(s):  
Grain Boundaries ◽  
Atomistic Simulations ◽  
Symmetric Tilt

Atomistic Simulations of Ultrashort Pulsed Laser Ablation of Polycrystalline Diamond

2013 ◽  
Vol 9 (6) ◽  
pp. 804-811 ◽  
Author(s):  
Z. Li ◽  
J. Wang ◽  
T. Sun
Keyword(s):  
Laser Ablation ◽  
Pulsed Laser ◽  
Polycrystalline Diamond ◽  
Pulsed Laser Ablation ◽  
Atomistic Simulations ◽  
Ultrashort Pulsed Laser
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