scholarly journals Formation of nickel-platinum silicides on a silicon substrate: Structure, phase stability, and diffusion from ab initio computations

2013 ◽  
Vol 114 (3) ◽  
pp. 033533 ◽  
Author(s):  
M. Christensen ◽  
V. Eyert ◽  
C. Freeman ◽  
E. Wimmer ◽  
A. Jain ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Stability ◽  
Silicon Substrate ◽  
Substrate Structure ◽  
Structure Phase ◽  
Ab Initio Computations ◽  
Nickel Platinum ◽  
And Diffusion

Crystal structure, phase stability, and magnetism inNi3V

1987 ◽  
Vol 35 (13) ◽  
pp. 6940-6943 ◽  
Author(s):  
J. -H. Xu ◽  
T. Oguchi ◽  
A. J. Freeman
Keyword(s):  
Crystal Structure ◽  
Phase Stability ◽  
Structure Phase

The conformation of ethyleneurea from microwave spectroscopy and ab initio computations

1988 ◽  
Vol 189 (1-2) ◽  
pp. 81-88 ◽  
Author(s):  
R. Cervellati ◽  
A. Degli Esposti ◽  
D.G. Lister ◽  
P. Palmieri
Keyword(s):  
Ab Initio ◽  
Microwave Spectroscopy ◽  
Ab Initio Computations

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

scholarly journals Microwave Spectrum, Dipole Moment, Planarity and Stability of syn-Oxalyl Fluoride. Ab Initio Computations of the anti--syn Equilibrium of Oxalyl Fluoride.

1995 ◽  
Vol 49 ◽  
pp. 172-181 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Sture Nordholm ◽  
Per Halfdan Nielsen ◽  
Alf Claesson ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Computations
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