Point defects and diffusion in ordered alloys: An ab initio study of the effect of vibrations

2014 ◽  
Vol 45 ◽  
pp. 38-45 ◽  
Author(s):  
David Tingaud ◽  
Rémy Besson
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
Ordered Alloys ◽  
And Diffusion

Point defects at the Σ5(012)[100] grain boundary in TiN and the early stages of Cu diffusion: An ab initio study

2018 ◽  
Vol 144 ◽  
pp. 496-504 ◽  
Author(s):  
Maxim N. Popov ◽  
Anton S. Bochkarev ◽  
Vsevolod I. Razumovskiy ◽  
Peter Puschnig ◽  
Jürgen Spitaler
Keyword(s):  
Grain Boundary ◽  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
Early Stages

scholarly journals Ab initio study of the stability of intrinsic and extrinsic Ag point defects in 3C SiC

2018 ◽  
Vol 510 ◽  
pp. 596-602 ◽  
Author(s):  
Nanjun Chen ◽  
Qing Peng ◽  
Zhijie Jiao ◽  
Isabella van Rooyen ◽  
William F. Skerjanc ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study ◽  
The Stability

AB Initio Study of the Ge Adsorption and Diffusion on Si (100) Surface

1993 ◽  
Vol 317 ◽  
Author(s):  
V. Milman ◽  
S.J. Pennycook ◽  
D.E. Jesson ◽  
M.C. Payne ◽  
I. Stich
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Total Energy ◽  
Ab Initio ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
Scanning Tunneling ◽  
Ab Initio Study ◽  
Tunneling Microscopy ◽  
And Migration ◽  
And Diffusion

ABSTRACTWe identify the binding sites for adsorption of a single Ge atom on the Si (100) surface using ab initio total energy calculations. The calculated diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regarding the binding geometry and migration path for the adatom, and investigate the influence of the adatom on the buckling of Si dimers. The adatom induces a buckling defect that is frequently observed using scanning tunneling Microscopy (STM); therefore the study of single adatoms may be experimentally accessible.

Ab initio study of He point defects in fcc Au–Ag alloys

2013 ◽  
Vol 557 ◽  
pp. 5-10 ◽  
Author(s):  
Z.Q. Zhu ◽  
L. Yang ◽  
J.L. Nie ◽  
S.M. Peng ◽  
X.G. Long ◽  
...  
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Ab Initio Study

scholarly journals Ab initio study of point defects near stacking faults in 3C-SiC

2016 ◽  
Vol 123 ◽  
pp. 131-138 ◽  
Author(s):  
Jianqi Xi ◽  
Bin Liu ◽  
Yanwen Zhang ◽  
William J. Weber
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Stacking Faults ◽  
Ab Initio Study
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