First-principles simulation study on the effects of dopants on the cohesion of gold grain boundary

2007 ◽  
Author(s):  
Y.H. Chew ◽  
C.C. Wong ◽  
Z. Bakar ◽  
J. Ling
Keyword(s):  
Grain Boundary ◽  
Simulation Study ◽  
First Principles

scholarly journals Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

ChemPhysChem ◽  
2014 ◽  
Vol 15 (15) ◽  
pp. 3282-3290 ◽  
Author(s):  
Artur Nenov ◽  
Silvio a Beccara ◽  
Ivan Rivalta ◽  
Giulio Cerullo ◽  
Shaul Mukamel ◽  
...  
Keyword(s):  
Simulation Study ◽  
First Principles ◽  
Conformational Dynamics ◽  
Electronic Spectroscopy ◽  
Aromatic Residues

Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

2016 ◽  
Vol 41 (47) ◽  
pp. 22214-22220 ◽  
Author(s):  
Fei Wang ◽  
Wensheng Lai ◽  
Rusong Li ◽  
Bin He ◽  
Sufen Li
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Α Al2o3

Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism

2010 ◽  
Vol 50 (2) ◽  
pp. 025016 ◽  
Author(s):  
Hong-Bo Zhou ◽  
Yue-Lin Liu ◽  
Shuo Jin ◽  
Ying Zhang ◽  
G.-N. Luo ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Trapping Mechanism ◽  
And Diffusion
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