Ab Initio Calculation of a Three-Body Potential To Be Applied in Simulations of Fluid Neon

1998 ◽  
Vol 4 (3) ◽  
pp. 377-382 ◽  
Author(s):  
Elena Ermakova ◽  
Jan Solca ◽  
Gerold Steinebrunner ◽  
Hanspeter Huber
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Three Body ◽  
Body Potential

Ab initio calculation of three-body interaction in the (H2)3 trimer

1996 ◽  
Vol 211 (1-3) ◽  
pp. 179-189 ◽  
Author(s):  
Peter Wind ◽  
Inge Røeggen
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Body Interaction ◽  
Three Body

Ab initio virial equation of state for argon using a new nonadditive three-body potential

2011 ◽  
Vol 135 (8) ◽  
pp. 084308 ◽  
Author(s):  
Benjamin Jäger ◽  
Robert Hellmann ◽  
Eckard Bich ◽  
Eckhard Vogel
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Virial Equation ◽  
Virial Equation Of State ◽  
Three Body ◽  
Body Potential

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

Sign in / Sign up

Export Citation Format

Share Document