scholarly journals Ab initio calculation of thermal expansion with application to understanding Invar behavior in gum metal

2018 ◽  
Vol 2 (7) ◽  
Author(s):  
I. S. Winter ◽  
J. Montoya ◽  
K. A. Persson ◽  
D. C. Chrzan
Keyword(s):  
Thermal Expansion ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Gum Metal

Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases

2003 ◽  
Vol 11 (1) ◽  
pp. 23-32 ◽  
Author(s):  
B. Mayer ◽  
H. Anton ◽  
E. Bott ◽  
M. Methfessel ◽  
J. Sticht ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Ab Initio ◽  
Elastic Constants ◽  
Ab Initio Calculation ◽  
Laves Phases ◽  
Thermal Expansion Coefficients ◽  
Expansion Coefficients

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.

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