scholarly journals Computer Simulation of Asymmetric Grain Boundaries and their Interaction with Vacancies and Carbon Impurity Atoms

1972 ◽  
pp. 123-151
Author(s):  
R. E. Dahl ◽  
J. R. Beeler ◽  
R. D. Bourquin
Keyword(s):  
Computer Simulation ◽  
Grain Boundaries ◽  
Carbon Impurity ◽  
Impurity Atoms

Computer simulation of pressure-induced structural transitions in MgO [001] tilt grain boundaries

1999 ◽  
Vol 84 (1-2) ◽  
pp. 138-143 ◽  
Author(s):  
Duncan J. Harris ◽  
Graeme W. Watson ◽  
Stephen C. Parker
Keyword(s):  
Computer Simulation ◽  
Grain Boundaries ◽  
Structural Transitions

scholarly journals The di‐interstitial in silicon: Electronic properties and interactions with oxygen and carbon impurity atoms

2017 ◽  
Vol 214 (7) ◽  
pp. 1700261 ◽  
Author(s):  
Vasilii E. Gusakov ◽  
Stanislau B. Lastovskii ◽  
Leonid I. Murin ◽  
Ekaterina A. Tolkacheva ◽  
Lyudmila I. Khirunenko ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Carbon Impurity ◽  
Impurity Atoms

Computer simulation on the interaction between vacancy and carbon impurity in α-Fe

2009 ◽  
Vol 267 (18) ◽  
pp. 3179-3181 ◽  
Author(s):  
Qiao Jiansheng ◽  
Liu yongli ◽  
Huang Yina ◽  
Xiao Xin ◽  
Wan Farong
Keyword(s):  
Computer Simulation ◽  
Carbon Impurity

Properties of Iron Atoms at Grain Boundaries in Fe and Fe72Al28

1998 ◽  
Vol 527 ◽  
Author(s):  
O. Schneeweiss ◽  
I. Turek ◽  
J. Čermák ◽  
P. Lejček
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Single Crystals ◽  
First Principles ◽  
Magnetic Moments ◽  
Emission Mössbauer Spectroscopy ◽  
First Principles Calculations ◽  
Hyperfine Parameters ◽  
Impurity Atoms ◽  
Atomic Spacing

ABSTRACTLocation of diffused 57Co atoms in single crystals, bicrystals and polycrystals of pure iron and Fe72Al28alloy were investigated by means of emission Mössbauer spectroscopy. To interpret the results, first principles calculations of iron atom magnetic moments and hyper-fine field were carried out. From comparison of M6ssbauer spectra of single crystals with those of bicrystals and polycrystals, an information about grain boundary positions occupied by diffusing atoms is obtained. It is shown that about 5% of the diffusing atoms at the {112} grain boundary of iron are located at the positions either having impurity atoms in the nearest neighbourhood or characterized by larger atomic spacing in comparison with the bulk. In the Fe72Al28 a dominating portion of diffusing atoms have different surrounding than in grain volume. An enrichment of grain boundaries by aluminum could explain their hyperfine parameters.

Computer Simulation of Impurity Diffusion in the Vicinity of Grain Boundaries (Modified Fisher Model)

1997 ◽  
Vol 57-58 ◽  
pp. 471-476 ◽  
Author(s):  
A.K. Fedotov ◽  
M. Chuiko ◽  
A. Rabyshko ◽  
S. Shumski
Keyword(s):  
Computer Simulation ◽  
Grain Boundaries ◽  
Impurity Diffusion ◽  
Fisher Model

Ab Initio Modelling of Interaction of the Edge Dislocation with Oxygen and Carbon Impurity Atoms in Silicon

2017 ◽  
Vol 9 (4) ◽  
pp. 04025-1-04025-4 ◽  
Author(s):  
T. V. Gorkavenko ◽  
◽  
I. V. Plyushchay ◽  
O. I. Plyushchay ◽  
V. A. Makara ◽  
...  
Keyword(s):  
Ab Initio ◽  
Edge Dislocation ◽  
Carbon Impurity ◽  
Impurity Atoms

Computer Simulation of Tilt Grain Boundaries in Alloys with L12 and B2 Superlattices

1998 ◽  
Vol 294-296 ◽  
pp. 215-218 ◽  
Author(s):  
Mikhail D. Starostenkov ◽  
B.F. Demyanov ◽  
E.L. Sverdlova ◽  
S.L. Kustov ◽  
E.L. Grakhov
Keyword(s):  
Computer Simulation ◽  
Grain Boundaries
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