scholarly journals Applications of Ab Initio Modeling to Materials Science: Grain Boundary Cohesion and Solid State Diffusion

2004 ◽  
Author(s):  
GA Young ◽  
R Najafabadi ◽  
W Strohmayer ◽  
J Vollmer ◽  
C Thompson ◽  
...  
Keyword(s):  
Solid State ◽  
Grain Boundary ◽  
Ab Initio ◽  
Materials Science ◽  
Solid State Diffusion ◽  
Ab Initio Modeling ◽  
State Diffusion

Exafs Studies of Grain Boundary Diffusion and Segregation

1986 ◽  
Vol 77 ◽  
Author(s):  
S. M. Heald ◽  
H. Chen ◽  
J. M. Tranquada
Keyword(s):  
Thin Film ◽  
Solid State ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Boundary Diffusion ◽  
Structural Information ◽  
Solid State Diffusion ◽  
Interface Reactions ◽  
Tin Bronze ◽  
State Diffusion

ABSTRACTThe dominant pathway for thin film interdiffusion and interface reactions is often via grain boundaries. We have made EXAFS measurements of grain boundary constituents for two systems: interdiffusion in Ag-Au bilay-ers and solid state reaction of Nb with a copper-tin bronze to form Nb3Sn. The Ag-Au results indicate that Au in saturated Ag grain boundaries has an environment similar to a dilute Au in Ag solution with reduced coordination. For the Nb-bronze reaction, the results for the Cu environment indicate distinct changes in the grain boundary environment when small amounts of Ti, Hf, Zr, and Ta are added to the starting Nb. Both results demonstrate the ability of EXAFS to probe grain boundary environments, and to provide important structural information in understanding solid state diffusion and interdiffusion in thin film systems.

Revisiting Electrochemical Techniques to Characterize the Solid-State Diffusion Mechanism in Lithium-Ion Batteries

2018 ◽  
Vol 17 (6) ◽  
Author(s):  
I. O. Santos-Mendoza ◽  
J. Vázquez-Arenas ◽  
I. González ◽  
G. Ramos-Sánchez ◽  
C. O. Castillo-Araiza
Keyword(s):  
Diffusion Coefficient ◽  
Solid State ◽  
Ab Initio ◽  
Lithium Ion Batteries ◽  
Transport Mechanism ◽  
Diffusion Mechanism ◽  
Electrochemical Techniques ◽  
Lithium Ion ◽  
Solid State Diffusion ◽  
State Diffusion

AbstractLithium-ion batteries (LiBs) have gained a worldwide position as energy storage devices due to their high energy density, power density and cycle life. Nevertheless, these performance parameters are yet insufficient for current and future demands diversifying their range of applications, and competitiveness against other power sources. In line with the materials science, the optimization of LiBs, first, requires an in-depth characterization and understanding of their determining steps regarding transport phenomena and electrode kinetics occurring within these devices. Experimental and theoretical studies have identified the solid-state diffusion of Li+into the composite cathode material as one of the transport mechanisms limiting the performance of LiBs, in particular at high charge and discharge rates (C-rates). Nowadays, there is however ambivalence to characterize this mass transport mechanism using the diffusion coefficient calculated either by electrochemical techniques orab initioquantum chemistry methods.  This contribution revisits conventional electrochemical methodologies employed in literature to estimate mass transport diffusivity of LiBs, in particular using LiFePO4in the cathode, and their suitability and reliability are comprehensively discussed. These experimental and theoretical methods include Galvanostatic and Potentiostatic Intermittent Titration Technique (GITT and PITT), Electrochemical Impedance Spectroscopy (EIS), Cyclic Voltammetry (CV) andab initioquantum chemistry methods. On the one hand, experimental methods seem not to isolate the diffusion mechanism in the solid phase; thus, obtaining an unreliable apparent diffusion coefficient (ranging from 10–10to 10–16 cm2 s−1), which only serves as a criterion to discard among a set of LiBs. On the other hand, atomistic approaches based onab initio, density functional theory (DFT), cannot yet capture the complexity of the local environments involved at this scale; in consequence, these approaches have predicted inadequate diffusion coefficients for LiFePO4(ranging from 10–6to 10–7 cm2 s−1) which strongly differ from experimental values. This contribution, at long last, remarks the factors influencing diffusion mechanisms and addresses the uncertainties to characterize this transport mechanism in the cathode, stressing the needs to establish methods to determine the diffusion coefficient accurately, coupling electrochemical techniques,ab initiomethods, and engineering approaches based on modeling.

Diffusion at Short Circuits: State of the Art

2010 ◽  
Vol 297-301 ◽  
pp. 1267-1283 ◽  
Author(s):  
Boris S. Bokstein
Keyword(s):  
Solid State ◽  
Grain Boundary ◽  
Boundary Diffusion ◽  
Boundary Segregation ◽  
Grain Boundary Diffusion ◽  
Polycrystalline Materials ◽  
Solid State Diffusion ◽  
Diffusion Parameters ◽  
State Diffusion ◽  
Fisher Model

Evidence for solid-state diffusion (the second half of the 19th century). The first measurements of solid state diffusion (W. Roberts-Austen, 1896–1922). The first tracer experiments to determine the solid-state diffusion (G. von Hevesy, 1913–1923). The first evidence of accelerated diffusion in polycrystalline materials (1924–1935). Autoradiographic studies of grain boundary diffusion (50s of 20th century). The first quantitative experimental and theoretical studies of the “short circuiting” diffusion (beginning from 1949, D. Turnbull and R. Hoffman – General Electric Research Lab.): radiotracer serial sectioning method, the Fisher model (1951) for grain boundary diffusion, exact solutions and developments of the Fisher model (1954–1963). The progress in the experimental methods for determination of grain boundary diffusion data and results of measurements for different metallic systems (up to date). The measurements of grain boundary diffusion parameters in the B and C regimes. Grain boundary diffusion and grain boundary segregation. Nonlinear segregation effects. Structural effects of grain boundary diffusion. Diffusion in bicrystals. Diffusion in nanocrystals. Computer simulation of grain boundary diffusion. Mechanisms of grain boundary diffusion.

Joining of Ti3SiC2 with Ti–6Al–4V Alloy

2002 ◽  
Vol 17 (1) ◽  
pp. 52-59 ◽  
Author(s):  
N.F. Gao ◽  
Y. Miyamoto
Keyword(s):  
Solid State ◽  
Rate Constant ◽  
Liquid State ◽  
Parabolic Rate Constant ◽  
Diffusion Path ◽  
Solid State Diffusion ◽  
Diffusion Controlled ◽  
State Diffusion ◽  
Rate Controlled ◽  
Higher Temperature

The joining of a Ti3SiC2 ceramic with a Ti–6Al–4V alloy was carried out at the temperature range of 1200–1400 °C for 15 min to 4 h in a vacuum. The total diffusion path of joining was determined to be Ti3SiC2/Ti5Si3Cx/Ti5Si3Cx + TiCx/TiCx/Ti. The reaction was rate controlled by the solid-state diffusion below 1350 °C and turned to the liquid-state diffusion controlled with a dramatic increase of parabolic rate constant Kp when the temperature exceeded 1350 °C. The TiCx tended to grow at the boundarywith the Ti–6Al–4V alloy at a higher temperature and longer holding time. TheTi3SiC2/Ti–6Al–4V joint is expected to be applied to implant materials.

Investigation of the diffusion behavior in Sn-xAg-yCu/Cu solid state diffusion couples

2016 ◽  
Vol 686 ◽  
pp. 794-802 ◽  
Author(s):  
Yuan Yuan ◽  
Dajian Li ◽  
Yuanyuan Guan ◽  
Hans J. Seifert ◽  
Nele Moelans
Keyword(s):  
Solid State ◽  
Solid State Diffusion ◽  
Diffusion Couples ◽  
Diffusion Behavior ◽  
State Diffusion
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